WebMO Job Summary

508342: C4H8 trans 2-butene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H8
Symmetry C2H
Basis 6-31G(d)
RB3LYP Energy -157.226911778 Hartree
ZPE 0.108495 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -157.112952 Hartree
Enthalpy -157.112008 Hartree
Free Energy -157.145155 Hartree
Cv 18.189 cal/mol-K
Entropy 69.765 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (521385)
CPU time 198.4 sec

Geometry Sequence Energies

Step Energy  
0 -157.226694731  
1 -157.226902152  
2 -157.226911456  
3 -157.226911778  
4 -157.226911778  
5 -157.226911778  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 34.76759 1.15972197006
b 3.70191 0.12348242597
c 3.49007 0.11641620417

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 AU 180.4250 1.1248
2 BG 233.7335 0.0000
3 AU 244.9265 2.9198
4 BU 281.9314 1.0034
5 AG 501.9007 0.0000
6 BG 755.6880 0.0000
7 AG 884.3147 0.0000
8 BU 998.7855 14.3823
9 AU 1011.3381 25.2203
10 BG 1076.2414 0.0000
11 AU 1083.0349 0.1646
12 BU 1086.2613 1.3116
13 AG 1179.4003 0.0000
14 BU 1345.5597 5.9711
15 AG 1346.2107 0.0000
16 BU 1441.8351 2.5394
17 AG 1443.6910 0.0000
18 AU 1509.9735 11.2346
19 BG 1510.2208 0.0000
20 AG 1519.8953 0.0000
21 BU 1527.6651 13.6313
22 AG 1764.1749 0.0000
23 BU 3028.1947 74.9010
24 AG 3028.9147 0.0000
25 AU 3073.2700 59.7659
26 BG 3073.5129 0.0000
27 BU 3110.2659 18.7638
28 AG 3112.2154 0.0000
29 AG 3131.2188 0.0000
30 BU 3138.8939 85.5737
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882)