WebMO Job Summary

135423: C5H10 trans-2-pentene, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C5H10
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -196.540439861 Hartree
ZPE 0.137360 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.396377 Hartree
Enthalpy -196.395432 Hartree
Free Energy -196.432884 Hartree
Cv 22.933 cal/mol-K
Entropy 78.823 cal/mol-K
Dipole Moment 0.0422 Debye
Server class (136532)
CPU time 265.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -196.537948226  
1 -196.540314252  
2 -196.540400173  
3 -196.540433413  
4 -196.540439728  
5 -196.540439861  
6 -196.540439861  
7 -196.540439861  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 17.17695 0.57296137850
b 2.07398 0.06918052622
c 2.01783 0.06730756382

Partial Charges

Atom Symbol Charge
1 C -0.485692  
2 C -0.092636  
3 C -0.080932  
4 C -0.294951  
5 C -0.438730  
6 H 0.141670  
7 H 0.149111  
8 H 0.142434  
9 H 0.140108  
10 H 0.136957  
11 H 0.111331  
12 H 0.115520  
13 H 0.150442  
14 H 0.152620  
15 H 0.152749  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 90.74 (94.5203) 0.2848
2 A 167.01 (173.9690) 0.6528
3 A 202.65 (211.0989) 0.1583
4 A 206.09 (214.6810) 0.7921
5 A 294.35 (306.6141) 0.9711
6 A 392.50 (408.8573) 1.2951
7 A 469.94 (489.5186) 0.0606
8 A 738.17 (768.9296) 1.0423
9 A 781.59 (814.1603) 1.3442
10 A 856.53 (892.2207) 1.6836
11 A 921.50 (959.8912) 7.1621
12 A 972.65 (1013.1802) 22.8429
13 A 997.27 (1038.8244) 6.5258
14 A 1035.48 (1078.6198) 0.0541
15 A 1047.37 (1091.0138) 1.4145
16 A 1067.80 (1112.2931) 1.3564
17 A 1143.24 (1190.8795) 0.3035
18 A 1238.54 (1290.1475) 0.4803
19 A 1280.83 (1334.2021) 8.8311
20 A 1295.28 (1349.2464) 2.7244
21 A 1331.81 (1387.3030) 1.0326
22 A 1378.47 (1435.9021) 0.5563
23 A 1385.23 (1442.9458) 2.1337
24 A 1449.70 (1510.0993) 6.3575
25 A 1450.89 (1511.3398) 1.0618
26 A 1462.48 (1523.4165) 7.5214
27 A 1466.82 (1527.9349) 4.4919
28 A 1475.63 (1537.1122) 3.7025
29 A 1689.19 (1759.5770) 0.5442
30 A 2895.37 (3016.0085) 37.8396
31 A 2907.46 (3028.5995) 39.6726
32 A 2923.10 (3044.8966) 33.0942
33 A 2942.00 (3064.5879) 12.3305
34 A 2950.62 (3073.5615) 28.7800
35 A 2985.73 (3110.1330) 33.4716
36 A 2987.10 (3111.5616) 5.5203
37 A 2993.69 (3118.4310) 36.7701
38 A 2997.35 (3122.2420) 27.4870
39 A 3010.02 (3135.4420) 65.1084
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney