WebMO Job Summary

359138: Propane (C3H8), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C3H8
Symmetry C2V
Basis 6-31G(d)
RHF Energy -118.263265576 Hartree
MP2 Energy -118.66034306884 Hartree
ZPE 0.106741 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -118.549174 Hartree
Enthalpy -118.548230 Hartree
Free Energy -118.578519 Hartree
Cv 14.314 cal/mol-K
Entropy 63.749 cal/mol-K
Dipole Moment 0.0650 Debye
Server batch (368857)
CPU time 29.7 sec

Geometry Sequence Energies

Step Energy  
0 -118.259281947  
1 -118.263330780  
2 -118.263265576  
3 -118.263265576  
4 -118.263265576  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 29.42723 0.98158673491
b 8.47528 0.28270491048
c 7.49771 0.25009668522

Partial Charges

Atom Symbol Charge
1 C -0.473835  
2 C -0.298807  
3 C -0.473835  
4 H 0.159698  
5 H 0.154750  
6 H 0.154750  
7 H 0.154041  
8 H 0.154041  
9 H 0.154750  
10 H 0.154750  
11 H 0.159698  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 234.3855 0.0000
2 B1 291.2238 0.0001
3 A1 379.0800 0.1187
4 B1 773.4069 3.6077
5 A1 913.9908 0.9781
6 A2 939.7996 0.0000
7 B2 960.5526 2.7723
8 B2 1110.3169 0.2542
9 A1 1221.6537 1.1688
10 B1 1265.5729 0.1584
11 A2 1359.3148 0.0000
12 B2 1415.8598 1.6076
13 B2 1468.0444 5.4054
14 A1 1481.0438 3.1216
15 A2 1555.7931 0.0000
16 A1 1557.4652 0.0109
17 B2 1562.3771 2.2099
18 B1 1573.5338 12.7295
19 A1 1578.2129 4.2645
20 B2 3099.8800 28.3255
21 A1 3101.1845 5.4127
22 A1 3104.6859 34.2242
23 B1 3146.7188 6.4465
24 A2 3184.6704 0.0000
25 B2 3190.8109 22.5151
26 B1 3192.0390 77.5464
27 A1 3192.4723 40.3156
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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