WebMO Job Summary

135401: C5H10 cis-2-pentene C1 (85 C), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity Temperature=358
Method B3LYP
Stoichiometry C5H10
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -196.601338961 Hartree
ZPE 0.136166 Hartree
Conditions 358.000K, 1.00000 atm
Internal Energy -196.456069 Hartree
Enthalpy -196.454935 Hartree
Free Energy -196.503253 Hartree
Cv 27.140 cal/mol-K
Entropy 84.693 cal/mol-K
Dipole Moment 0.2850 Debye
Server class (136510)
CPU time 935.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -196.601338961  
1 -196.601338961  
2 -196.601338961  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.27859 0.37621326685
b 2.55117 0.08509787127
c 2.33456 0.07787253941

Partial Charges

Atom Symbol Charge
1 C -0.446067  
2 C -0.104437  
3 C 0.025955  
4 C -0.011835  
5 C -0.489427  
6 H 0.122657  
7 H 0.122372  
8 H 0.103271  
9 H 0.075307  
10 H 0.071988  
11 H 0.081262  
12 H 0.107247  
13 H 0.111303  
14 H 0.117895  
15 H 0.112507  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 56.5696 0.1594
2 A 136.0466 0.3855
3 A 215.4330 0.0141
4 A 261.2519 0.0469
5 A 301.2353 0.0229
6 A 473.2476 1.3786
7 A 572.7345 5.4009
8 A 717.9144 35.5422
9 A 796.0861 4.2444
10 A 862.3142 1.1933
11 A 934.2877 11.9461
12 A 1007.2385 0.6447
13 A 1022.6962 3.2671
14 A 1051.9461 0.0410
15 A 1065.5056 1.9484
16 A 1093.1819 4.3945
17 A 1172.4185 0.3496
18 A 1282.6381 0.1297
19 A 1302.6629 0.3056
20 A 1340.1305 5.6125
21 A 1407.5487 1.9519
22 A 1411.5293 1.7225
23 A 1443.3154 8.5751
24 A 1482.8222 2.2037
25 A 1484.8229 6.3353
26 A 1495.4039 3.6286
27 A 1498.0515 7.2649
28 A 1506.9766 8.1772
29 A 1717.1661 4.2007
30 A 3000.0683 26.2297
31 A 3014.0840 30.7025
32 A 3021.3705 34.0922
33 A 3049.7781 18.8498
34 A 3060.3094 4.1081
35 A 3083.5976 33.0437
36 A 3087.5301 34.8291
37 A 3101.2021 18.1287
38 A 3108.2222 12.8435
39 A 3130.5264 51.2676
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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