WebMO Job Summary

352197: C5H10Br(1+), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H10Br(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2767.9710412 Hartree
ZPE 0.139028 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2767.824022 Hartree
Enthalpy -2767.823078 Hartree
Free Energy -2767.865123 Hartree
Cv 27.936 cal/mol-K
Entropy 88.493 cal/mol-K
Dipole Moment 3.8751 Debye
Server batch (361583)
CPU time 1309 sec

Geometry Sequence Energies

Step Energy  
0 -2767.90585694  
1 -2767.93377400  
2 -2767.95037593  
3 -2767.96332553  
4 -2767.96722105  
5 -2767.96965873  
6 -2767.97072356  
7 -2767.97089562  
8 -2767.97095040  
9 -2767.97099449  
10 -2767.97102600  
11 -2767.97104001  
12 -2767.97104105  
13 -2767.97104124  
14 -2767.97104120  
15 -2767.97104120  
16 -2767.97104120  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.95534 0.09857953131
b 1.73308 0.05780932621
c 1.30883 0.04365786947

Partial Charges

Atom Symbol Charge
1 C 0.159756  
2 C -0.315297  
3 Br 0.157744  
4 H 0.272476  
5 H 0.273324  
6 C -0.325943  
7 C -0.485923  
8 H 0.181413  
9 H 0.195994  
10 H 0.216248  
11 H 0.229878  
12 H 0.237101  
13 C -0.502006  
14 H 0.224362  
15 H 0.243792  
16 H 0.237082  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 79.6583 0.3025
2 A 138.9599 26.3635
3 A 149.3296 2.4459
4 A 207.8851 12.1490
5 A 242.7949 1.1064
6 A 278.5772 6.6292
7 A 393.3493 2.0673
8 A 430.4581 18.0560
9 A 484.9185 5.2730
10 A 536.8858 11.8358
11 A 732.0569 35.9064
12 A 754.1787 10.9463
13 A 908.4407 11.4260
14 A 932.7943 7.4063
15 A 983.0629 7.3932
16 A 1014.0294 0.7984
17 A 1040.7390 10.7885
18 A 1084.8351 21.4460
19 A 1103.1712 5.1764
20 A 1155.2936 19.0812
21 A 1269.8085 11.4596
22 A 1272.9779 16.8609
23 A 1341.8852 45.4079
24 A 1415.7654 3.7673
25 A 1419.1547 36.2894
26 A 1441.0730 15.7155
27 A 1453.4025 6.2429
28 A 1477.0726 26.8384
29 A 1509.6420 9.4669
30 A 1515.1409 28.2705
31 A 1528.5341 12.1854
32 A 1534.2453 11.7458
33 A 2972.1137 27.7549
34 A 3025.1533 18.7651
35 A 3073.2071 4.5105
36 A 3084.9205 2.4992
37 A 3126.6424 1.7110
38 A 3144.0978 7.0861
39 A 3159.5057 2.0311
40 A 3167.2809 3.3429
41 A 3179.6675 0.2270
42 A 3263.5522 8.3711
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH.