WebMO Job Summary

200953: 1-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 CS
Basis 6-31G(d)
RB3LYP Energy -196.531583598 Hartree
ZPE 0.137140 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.388558 Hartree
Enthalpy -196.387613 Hartree
Free Energy -196.423338 Hartree
Cv 20.730 cal/mol-K
Entropy 75.190 cal/mol-K
Dipole Moment 0.3724 Debye
Server batch (203342)
CPU time 134.8 sec

Geometry Sequence Energies

Step Energy  
0 -196.526676716  
1 -196.531162857  
2 -196.531561529  
3 -196.531583233  
4 -196.531583598  
5 -196.531583598  
6 -196.531583598  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 21.62840 0.72144576766
b 2.04327 0.06815615088
c 1.93377 0.06450362404

Partial Charges

Atom Symbol Charge
1 C -0.284877  
2 C -0.261257  
3 C -0.443238  
4 H 0.143747  
5 H 0.142604  
6 H 0.142604  
7 H 0.136038  
8 H 0.136038  
9 C -0.057080  
10 C -0.342080  
11 H 0.131441  
12 H 0.136570  
13 H 0.124161  
14 H 0.147664  
15 H 0.147664  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" -126.2090 0.2750
2 A" 116.7695 0.0072
3 A' 190.7969 0.0109
4 A" 238.1954 0.0139
5 A' 397.9442 0.0494
6 A' 438.6979 1.2763
7 A" 568.1211 10.4725
8 A" 751.1148 0.8667
9 A' 882.1103 1.6332
10 A" 886.3565 3.8010
11 A" 933.4225 29.6017
12 A' 958.2503 0.5467
13 A" 1028.2629 12.5517
14 A' 1057.4001 0.0225
15 A' 1090.4803 3.6733
16 A" 1127.3960 0.0104
17 A' 1180.8740 2.3601
18 A" 1273.1193 0.0245
19 A' 1308.7883 15.1481
20 A" 1340.6770 0.0029
21 A' 1348.8633 0.7835
22 A' 1405.2986 0.0773
23 A' 1441.4909 1.6375
24 A' 1473.9610 1.5730
25 A' 1505.8311 0.8417
26 A' 1522.4906 0.8131
27 A" 1528.4546 6.0347
28 A' 1538.9191 2.7474
29 A' 1727.7793 5.5326
30 A' 3017.7931 5.6277
31 A' 3029.7387 37.9371
32 A" 3039.8798 3.3473
33 A' 3041.7162 37.1376
34 A" 3065.6423 33.8666
35 A" 3105.6237 62.5613
36 A' 3113.2110 40.6430
37 A' 3137.4289 23.4082
38 A' 3153.1058 7.9259
39 A' 3231.4233 22.5279
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS)