WebMO Job Summary

359137: Ethane (C2H6), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C2H6
Symmetry D3D
Basis 6-31G(d)
RHF Energy -79.2285170053 Hartree
MP2 Energy -79.494741952675 Hartree
ZPE 0.077177 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -79.414138 Hartree
Enthalpy -79.413194 Hartree
Free Energy -79.438948 Hartree
Cv 9.768 cal/mol-K
Entropy 54.204 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (368856)
CPU time 13.3 sec

Geometry Sequence Energies

Step Energy  
0 -79.2254142827  
1 -79.2285793929  
2 -79.2285170053  
3 -79.2285170053  
4 -79.2285170053  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 80.43861 2.68314321636
b 20.03934 0.66844043155
c 20.03934 0.66844043155

Partial Charges

Atom Symbol Charge
1 C -0.473097  
2 C -0.473097  
3 H 0.157699  
4 H 0.157699  
5 H 0.157699  
6 H 0.157699  
7 H 0.157699  
8 H 0.157699  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A1U 331.3084 0.0000
2 EU 849.2707 4.6734
3 EU 849.2707 4.6734
4 A1G 1050.3385 0.0000
5 EG 1270.7652 0.0000
6 EG 1270.7652 0.0000
7 A2U 1464.7036 1.7673
8 A1G 1491.9997 0.0000
9 EG 1568.6330 0.0000
10 EG 1568.6330 0.0000
11 EU 1572.7929 8.6214
12 EU 1572.7929 8.6214
13 A1G 3111.5052 0.0000
14 A2U 3112.7244 45.2413
15 EG 3187.9612 0.0000
16 EG 3187.9612 0.0000
17 EU 3207.7224 54.7617
18 EU 3207.7224 54.7617
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?)