WebMO Job Summary

110498: C3H8 propane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C3H8
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -119.144248418 Hartree
ZPE 0.104126 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -119.035604 Hartree
Enthalpy -119.034659 Hartree
Free Energy -119.065132 Hartree
Cv 14.675 cal/mol-K
Entropy 64.136 cal/mol-K
Dipole Moment 0.0553 Debye
Server batch (112568)
CPU time 100.8 sec

Geometry Sequence Energies

Step Energy  
0 -119.142542438  
1 -119.144100068  
2 -119.144246366  
3 -119.144248418  
4 -119.144248418  
5 -119.144248418  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 29.41997 0.98134456738
b 8.36166 0.27891495523
c 7.40984 0.24716565752

Partial Charges

Atom Symbol Charge
1 C -0.434718  
2 C -0.241071  
3 C -0.434718  
4 H 0.141047  
5 H 0.140576  
6 H 0.140576  
7 H 0.133053  
8 H 0.133053  
9 H 0.141047  
10 H 0.140576  
11 H 0.140576  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 221.0522 0.0000
2 B1 272.4012 0.0008
3 A1 366.0595 0.1339
4 B1 758.9349 3.5451
5 A1 880.3571 0.7611
6 A2 921.1919 0.0000
7 B2 940.7532 2.1616
8 B2 1067.4690 0.4281
9 A1 1189.8990 1.2386
10 B1 1229.5455 0.2274
11 A2 1332.3184 0.0000
12 B2 1387.6380 5.2395
13 B2 1433.7549 3.0915
14 A1 1449.7796 1.4996
15 A2 1520.1305 0.0000
16 A1 1520.6436 0.0400
17 B2 1528.4523 1.5377
18 B1 1537.6787 10.5870
19 A1 1544.6614 3.1957
20 A1 3034.5820 26.1148
21 B2 3038.0818 36.1381
22 A1 3042.2101 23.6055
23 B1 3059.5802 6.8880
24 A2 3099.2654 0.0000
25 B2 3108.5319 31.2783
26 B1 3110.2167 106.8133
27 A1 3110.9628 57.7158
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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