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WebMO Job Summary

324165: 2-Pentene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H10
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -196.540442526 Hartree
ZPE 0.137382 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.396357 Hartree
Enthalpy -196.395413 Hartree
Free Energy -196.432863 Hartree
Cv 22.932 cal/mol-K
Entropy 78.821 cal/mol-K
Dipole Moment 0.0424 Debye
Server batch (331918)
CPU time 399.6 sec

Geometry Sequence Energies

Step Energy  
0 -196.531424004  
1 -196.536670583  
2 -196.537178525  
3 -196.537193599  
4 -196.537202390  
5 -196.537576768  
6 -196.534675039  
7 -196.537822675  
8 -196.539219800  
9 -196.517987932  
10 -196.539331686  
11 -196.540210639  
12 -196.540345504  
13 -196.540433526  
14 -196.540441869  
15 -196.540442609  
16 -196.540442526  
17 -196.540442526  
18 -196.540442526  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 17.16937 0.57270853692
b 2.07422 0.06918853175
c 2.01820 0.06731990569

Partial Charges

Atom Symbol Charge
1 C -0.485672  
2 C -0.092638  
3 C -0.080990  
4 C -0.294938  
5 C -0.438699  
6 H 0.141660  
7 H 0.149110  
8 H 0.142427  
9 H 0.140092  
10 H 0.136957  
11 H 0.111347  
12 H 0.115520  
13 H 0.152646  
14 H 0.152727  
15 H 0.150452  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 94.8111 0.2828
2 A 174.2108 0.6729
3 A 210.4040 0.1412
4 A 214.6701 0.7788
5 A 306.6674 0.9653
6 A 408.5521 1.3023
7 A 489.5328 0.0608
8 A 769.3843 0.9916
9 A 814.3977 1.3858
10 A 892.5380 1.7021
11 A 960.0202 7.1367
12 A 1012.1057 22.8869
13 A 1039.0413 6.5465
14 A 1078.6838 0.0468
15 A 1091.1820 1.4190
16 A 1112.2746 1.3301
17 A 1191.2256 0.3017
18 A 1290.6214 0.5064
19 A 1334.0952 8.6369
20 A 1349.0370 2.8280
21 A 1387.6663 1.0842
22 A 1436.7631 0.5356
23 A 1443.0604 2.1546
24 A 1510.2623 6.1020
25 A 1512.2879 1.2436
26 A 1523.6288 7.5454
27 A 1527.8695 4.4550
28 A 1537.4483 3.7609
29 A 1759.4661 0.5447
30 A 3017.0635 37.8501
31 A 3029.0954 39.5892
32 A 3045.4227 33.1731
33 A 3065.2698 12.2808
34 A 3074.0887 28.7935
35 A 3110.4975 34.0459
36 A 3112.2288 5.5177
37 A 3119.0242 36.7430
38 A 3122.9525 26.8854
39 A 3136.1821 65.3070
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN