WebMO Job Summary

385924: C4H8 trans-2-butene C2h, 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 C4H8
Symmetry C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -157.278617037 Hartree
ZPE 0.107366 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -157.165768 Hartree
Enthalpy -157.164823 Hartree
Free Energy -157.197993 Hartree
Cv 18.322 cal/mol-K
Entropy 69.811 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (387507)
CPU time 263.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -157.278617037  
1 -157.278617037  
2 -157.278617037  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 35.00064 1.16749568130
b 3.72333 0.12419692026
c 3.51064 0.11710234552

Partial Charges

Atom Symbol Charge
1 C -0.514810  
2 C 0.096500  
3 C 0.096500  
4 C -0.514810  
5 H 0.119862  
6 H 0.109413  
7 H 0.119862  
8 H 0.069174  
9 H 0.069174  
10 H 0.119862  
11 H 0.119862  
12 H 0.109413  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 178.2552 1.2058
2 BG 231.1196 0.0000
3 AU 245.2984 4.0631
4 BU 283.2072 1.1590
5 AG 502.3766 0.0000
6 BG 761.3426 0.0000
7 AG 874.6393 0.0000
8 BU 991.0124 14.7941
9 AU 994.8114 39.2617
10 AU 1070.2158 1.5288
11 BU 1070.5807 3.1245
12 BG 1071.8770 0.0000
13 AG 1167.3397 0.0000
14 BU 1334.8836 4.9216
15 AG 1337.3083 0.0000
16 BU 1414.6165 4.2361
17 AG 1416.1412 0.0000
18 AU 1479.4933 14.5987
19 BG 1480.0661 0.0000
20 AG 1489.5498 0.0000
21 BU 1497.7581 21.1956
22 AG 1732.6545 0.0000
23 BU 3009.3778 70.9394
24 AG 3009.6713 0.0000
25 AU 3048.4622 42.2205
26 BG 3049.1167 0.0000
27 BU 3082.9015 19.3498
28 AG 3084.4647 0.0000
29 AG 3105.0090 0.0000
30 BU 3114.8525 71.2150
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir