WebMO Job Summary

385418: C2H6 staggered-ethane D3h, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C2H6
Symmetry D3D
Basis 6-311+G(2d,p)
RB3LYP Energy -79.8583737057 Hartree
ZPE 0.074310 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -79.780575 Hartree
Enthalpy -79.779630 Hartree
Free Energy -79.805490 Hartree
Cv 10.102 cal/mol-K
Entropy 54.426 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (387001)
CPU time 178.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -79.8575021105  
1 -79.8582839150  
2 -79.8583716587  
3 -79.8583737057  
4 -79.8583737057  
5 -79.8583737057  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 80.70049 2.69187859289
b 19.95774 0.66571854853
c 19.95774 0.66571854853

Partial Charges

Atom Symbol Charge
1 C -0.321955  
2 C -0.321955  
3 H 0.107318  
4 H 0.107318  
5 H 0.107318  
6 H 0.107318  
7 H 0.107318  
8 H 0.107318  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A1U 305.4179 0.0000
2 EU 827.2939 3.8299
3 EU 827.2940 3.8298
4 A1G 992.8975 0.0000
5 EG 1221.4779 0.0000
6 EG 1221.4782 0.0000
7 A2U 1412.0250 1.6243
8 A1G 1422.9051 0.0000
9 EG 1503.0949 0.0000
10 EG 1503.0950 0.0000
11 EU 1505.6121 10.8706
12 EU 1505.6124 10.8707
13 A1G 3024.0050 0.0000
14 A2U 3025.0887 62.7298
15 EG 3067.5677 0.0000
16 EG 3067.5678 0.0000
17 EU 3092.8596 66.1661
18 EU 3092.8597 66.1651
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS