SPARTAN SEMIEMPIRICAL PROGRAM: HP/700 Release 4.0.2a (Job run on cauchy) C3H5N.VIB Calculation started: 17:35:12 22-Oct-97 Run type: Geometry optimization Numerical Frequency Model: RHF/PM3 Number of shells: 13 9 S shells 4 P shells Number of basis functions: 21 Number of electrons: 22 Use of molecular symmetry enabled Molecular charge: 0 Spin multiplicity: 1 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- H 1 1.1770208 -.8970523 -1.4558023 C 2 -.8148310 .0000000 -.8864826 C 3 -.0572555 .0000000 .2014641 H 4 -1.7697679 .0000000 -1.3705120 C 5 .6543935 .0000000 -1.0971856 N 6 .0698713 .0000000 1.5559534 H 7 .9685261 .0000000 1.9599512 H 8 -.7357410 .0000000 2.1237165 H 9 1.1770208 .8970523 -1.4558023 Point Group = CS Order = 1 Nsymop = 2 This system has 14 degrees of freedom Initial Hessian option Hessian will be estimated using the Sybyl/X forcefield Cycle no: 1 Heat of formation = 69.712 rmsG = .0000 rmsD = .0002 Cycle no: 2 Heat of formation = 69.712 rmsG = .0001 rmsD = .0002 Convergence on Energy - difference below .5000D-03 kcal/mol Cycle no: 3 Heat of formation = 69.712 rmsG = .0000 rmsD = .0000 C3H5N.VIB Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- H 1 1.1769075 -.8970572 -1.4559994 C 2 -.8147774 .0000000 -.8865524 C 3 -.0573095 .0000000 .2014702 H 4 -1.7696935 .0000000 -1.3706095 C 5 .6544798 .0000000 -1.0970781 N 6 .0698287 .0000000 1.5559738 H 7 .9684823 .0000000 1.9599922 H 8 -.7357621 .0000000 2.1237611 H 9 1.1769075 .8970572 -1.4559994 Heat of Formation: 69.712 kcal/mol Estimating Force Constant matrix by central-differences Hessian Estimation Complete Normal Modes and Vibrational Frequencies (cm-1) -888.35 329.40 368.71 A" A" A' X Y Z X Y Z X Y Z 1 .004 -.005 .016 .063 .102 -.038 .071 -.001 .194 2 .000 -.008 .000 .000 -.151 .000 -.070 .000 -.314 3 .000 .173 .000 .000 -.212 .000 -.531 .000 .007 4 .000 -.004 .000 .000 .069 .000 .057 .000 -.245 5 .000 -.009 .000 .000 .169 .000 .053 .000 .378 6 .000 -.470 .000 .000 .071 .000 .336 .000 -.084 7 .000 .617 .000 .000 -.588 .000 .199 .000 -.259 8 .000 .606 .000 .000 .718 .000 .241 .000 .188 9 -.004 -.005 -.016 -.063 .102 .038 .071 .001 .194 398.58 743.50 829.06 A" A" A' X Y Z X Y Z X Y Z 1 .033 -.091 .215 -.172 -.041 -.144 -.132 .003 -.244 2 .000 -.144 .000 .000 .374 .000 .272 .000 -.210 3 .000 .748 .000 .000 -.166 .000 -.143 .000 .185 4 .000 -.284 .000 .000 -.846 .000 .237 .000 -.378 5 .000 -.075 .000 .000 .014 .000 -.140 .000 -.350 6 .000 -.252 .000 .000 .023 .000 -.018 .000 .499 7 .000 -.397 .000 .000 -.032 .000 .045 .000 .033 8 .000 -.023 .000 .000 .106 .000 .085 .000 .267 9 -.033 -.091 -.215 .172 -.041 .144 -.132 -.003 -.244 881.16 971.39 1005.76 A" A' A" X Y Z X Y Z X Y Z 1 -.322 .024 -.541 .079 .009 -.033 -.463 -.276 .273 2 .000 -.312 .000 .174 .000 -.083 .000 -.190 .000 3 .000 .307 .000 -.106 .000 .019 .000 -.136 .000 4 .000 .114 .000 -.263 .000 .594 .000 .073 .000 5 .000 -.031 .000 .159 .000 -.185 .000 .458 .000 6 .000 .004 .000 -.268 .000 .086 .000 -.001 .000 7 .000 -.038 .000 .119 .000 -.396 .000 .021 .000 8 .000 -.017 .000 .200 .000 .406 .000 .009 .000 9 .322 .024 .541 .079 -.009 -.033 .463 -.276 -.273 1060.90 1130.46 1268.09 A' A' A' X Y Z X Y Z X Y Z 1 .137 .011 .166 -.331 -.011 -.413 -.196 -.096 .214 2 .066 .000 -.421 .128 .000 -.172 .540 .000 -.117 3 -.195 .000 .000 -.187 .000 .035 .118 .000 .261 4 -.229 .000 .351 -.113 .000 .249 .095 .000 .117 5 -.126 .000 -.179 .202 .000 .421 -.525 .000 .077 6 .285 .000 .300 .103 .000 -.091 -.041 .000 -.273 7 -.097 .000 .474 -.033 .000 .105 .024 .000 -.172 8 -.132 .000 -.205 -.071 .000 -.168 -.032 .000 -.119 9 .137 -.011 .166 -.331 .011 -.413 -.196 .096 .214 1361.24 1422.30 1570.48 A' A' A' X Y Z X Y Z X Y Z 1 -.185 -.084 .093 .364 .384 -.263 -.015 -.020 .012 2 -.222 .000 -.399 .042 .000 -.140 -.112 .000 -.106 3 .539 .000 -.313 .172 .000 .064 .087 .000 -.034 4 -.120 .000 -.033 -.009 .000 -.003 -.049 .000 -.021 5 -.127 .000 .306 -.400 .000 .284 .043 .000 -.001 6 -.081 .000 .238 -.026 .000 -.034 .029 .000 .417 7 -.004 .000 .057 .016 .000 -.064 .275 .000 -.578 8 .135 .000 .305 .002 .000 -.002 -.369 .000 -.491 9 -.185 .084 .093 .364 -.384 -.263 -.015 .020 .012 2054.31 3041.61 3089.49 A' A" A' X Y Z X Y Z X Y Z 1 -.013 .045 .019 .333 -.538 -.230 .310 -.578 -.214 2 .342 .000 .340 .000 .004 .000 .003 .000 .008 3 -.220 .000 -.757 .000 .004 .000 -.006 .000 -.012 4 .172 .000 .096 .000 .002 .000 .009 .000 .003 5 -.189 .000 .137 .000 .303 .000 -.181 .000 .126 6 .024 .000 .212 .000 .000 .000 .000 .000 .002 7 .028 .000 .024 .000 .000 .000 .001 .000 .001 8 -.031 .000 .016 .000 .002 .000 -.001 .000 .000 9 -.013 -.045 .019 -.333 -.538 .230 .310 .578 -.214 3310.61 3512.17 3563.09 A' A' A' X Y Z X Y Z X Y Z 1 -.001 -.002 .000 .000 .000 .000 .000 .000 .000 2 .280 .000 .155 .001 .000 .002 .000 .000 .001 3 -.018 .000 -.040 .000 .000 -.001 -.002 .000 -.013 4 -.844 .000 -.429 -.001 .000 -.001 .001 .000 .000 5 -.016 .000 .009 .000 .000 -.001 .000 .000 .001 6 .000 .000 -.001 -.310 .000 .036 .029 .000 .175 7 -.002 .000 .000 .586 .000 .269 -.673 .000 -.258 8 -.001 .000 .001 .569 .000 -.403 .570 .000 -.352 9 -.001 .002 .000 .000 .000 .000 .000 .000 .000 ** Archive file written to unit 12 ** Total Cpu time: 0 mins. 6.55 secs. Total Wall time: 0 mins. 13.43 secs. Calculation finished: 17:35:25 22-Oct-97 SPARTAN PROPERTIES PACKAGE: HP/700 Release 4.0.2a (Job run on cauchy) C3H5N.VIB Model: RHF /PM3 Number of shells: 13 9 S shells 4 P shells Number of basis functions: 21 Use of molecular symmetry enabled Molecular charge: 0 Spin multiplicity: 1 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- H 1 1.1769075 -.8970572 -1.4559994 C 2 -.8147774 .0000000 -.8865523 C 3 -.0573094 .0000000 .2014702 H 4 -1.7696935 .0000000 -1.3706095 C 5 .6544798 .0000000 -1.0970781 N 6 .0698287 .0000000 1.5559737 H 7 .9684823 .0000000 1.9599922 H 8 -.7357621 .0000000 2.1237611 H 9 1.1769075 .8970572 -1.4559994 Point Group = CS Order = 1 Nsymop = 2 This system has 14 degrees of freedom Heat of Formation: 69.712 kcal/mol 1 imaginary frequencies ignored Zero-point vibrational energy is 45.621 kcal/mol Standard Thermodynamic quantities at 298.15 K and 1.00 atm Translational Enthalpy: .889 kcal/mol Rotational Enthalpy: .889 kcal/mol Vibrational Enthalpy: 46.513 kcal/mol Translational Entropy: 37.938 cal/mol.K Rotational Entropy: 23.471 cal/mol.K Vibrational Entropy: 4.313 cal/mol.K ** Property archive file written to unit 12 ** Total Cpu time: 0 mins. .09 secs. Total Wall time: 0 mins. .56 secs. SPARTAN GRAPHICS PROGRAM: HP/700 Release 4.0.1b (Job run on cauchy) Graphics requests: surface=homo property=homo resolution=med pending surface=homo-1 property=homo resolution=med pending surface=lumo property=homo resolution=med pending surface=lumo+1 property=homo resolution=med pending Graphics files written: gr_request.1 gr_request.2 gr_request.3 gr_request.4 Surface Type Property S.mo P.mo Resolution Value Size 1 MO MO 11 11 0.500 0.032 2.000 2 MO MO 10 11 0.500 0.032 2.000 3 MO MO 12 11 0.500 0.032 2.000 4 MO MO 13 11 0.500 0.032 2.000