WebMO Job Summary

352113: C4H8 isobutene, 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 C2V
Basis 6-31G(d)
RB3LYP Energy -157.227287616 Hartree
ZPE 0.108507 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -157.113478 Hartree
Enthalpy -157.112534 Hartree
Free Energy -157.145434 Hartree
Cv 18.261 cal/mol-K
Entropy 69.245 cal/mol-K
Dipole Moment 0.5052 Debye
Server batch (361499)
CPU time 126.2 sec

Geometry Sequence Energies

Step Energy  
0 -157.225711948  
1 -157.227278288  
2 -157.227287616  
3 -157.227287616  
4 -157.227287616  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.12002 0.30421112195
b 8.33567 0.27804802214
c 4.60282 0.15353354887

Partial Charges

Atom Symbol Charge
1 C -0.504604  
2 C 0.231912  
3 C -0.391529  
4 H 0.128970  
5 H 0.128970  
6 C -0.504604  
7 H 0.152366  
8 H 0.151538  
9 H 0.151538  
10 H 0.152366  
11 H 0.151538  
12 H 0.151538  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 172.7056 0.0000
2 B1 211.2212 0.5498
3 A1 377.0976 0.2745
4 B1 436.7084 5.0589
5 B2 437.2445 1.4676
6 A2 709.0284 0.0000
7 A1 819.7694 0.0738
8 B1 920.0519 42.5781
9 B2 973.5654 0.0565
10 B2 994.7523 0.2192
11 A2 1036.1419 0.0000
12 A1 1098.3270 4.0047
13 B1 1122.0042 0.8456
14 B2 1310.5503 4.4660
15 B2 1438.8513 5.2177
16 A1 1441.4615 0.0000
17 A1 1470.2694 0.4578
18 A2 1501.4670 0.0000
19 B2 1515.1820 3.9340
20 B1 1518.5727 14.7575
21 A1 1531.9337 9.2695
22 A1 1744.0885 13.2107
23 B2 3026.6637 19.9622
24 A1 3032.8608 41.8455
25 A2 3072.9620 0.0000
26 B1 3076.5362 55.7764
27 B2 3123.4448 25.9240
28 A1 3125.0917 22.6882
29 A1 3157.2570 9.8876
30 B2 3233.3496 22.5839
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TRUST EVERYONE, BUT CUT THE CARDS.