WebMO Job Summary

273851: C6H13Br 3-bromo-3-methylpentane Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C6H13Br
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2810.70033367 Hartree
ZPE 0.178058 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2810.512729 Hartree
Enthalpy -2810.511784 Hartree
Free Energy -2810.556903 Hartree
Cv 34.405 cal/mol-K
Entropy 94.961 cal/mol-K
Dipole Moment 2.5442 Debye
Server class (274795)
CPU time 2353.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2810.70033305  
1 -2810.70033347  
2 -2810.70033367  
3 -2810.70033367  
4 -2810.70033367  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.72276 0.05746508806
b 1.56155 0.05208770129
c 1.01967 0.03401253010

Partial Charges

Atom Symbol Charge
1 C -0.545352  
2 C -0.129982  
3 C 0.400054  
4 C -0.129982  
5 C -0.545352  
6 H 0.120262  
7 H 0.143665  
8 H 0.113978  
9 H 0.113679  
10 H 0.114867  
11 C -0.539154  
12 H 0.136035  
13 H 0.136035  
14 H 0.131686  
15 Br -0.126890  
16 H 0.113679  
17 H 0.114867  
18 H 0.120262  
19 H 0.113978  
20 H 0.143665  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 101.9618 0.1220
2 A" 102.3695 0.1818
3 A' 173.9844 0.4086
4 A" 191.6364 0.4329
5 A' 228.5670 0.0895
6 A" 238.4537 0.0131
7 A' 282.8739 5.3997
8 A" 293.4207 0.0341
9 A' 315.3071 2.1748
10 A" 332.0008 0.0629
11 A' 405.0940 0.1264
12 A' 484.6089 20.7934
13 A" 514.4349 0.2598
14 A' 763.4820 7.1787
15 A" 776.6819 0.2903
16 A' 814.9996 27.8585
17 A" 882.6921 0.0320
18 A' 969.2219 7.5619
19 A" 1006.6866 3.5774
20 A' 1018.8185 4.5043
21 A" 1054.7274 1.0973
22 A' 1088.3321 1.8340
23 A" 1097.7800 0.1976
24 A' 1160.3922 44.8673
25 A" 1187.3082 10.2361
26 A' 1228.9810 0.4336
27 A" 1295.2355 0.3863
28 A' 1341.6497 13.4439
29 A" 1372.7250 0.0453
30 A' 1383.4102 2.4067
31 A" 1414.2286 12.4704
32 A' 1418.1108 6.2370
33 A' 1418.7445 4.0477
34 A" 1468.7018 0.4125
35 A' 1481.5948 2.4262
36 A" 1487.0525 3.6279
37 A' 1496.7228 13.9795
38 A" 1501.3834 0.9881
39 A' 1508.5588 11.6859
40 A" 1509.0704 4.8953
41 A' 1517.2863 3.4681
42 A" 2989.4940 2.9904
43 A' 2999.9665 41.3113
44 A' 3016.8609 35.6085
45 A" 3036.3001 47.1727
46 A' 3036.9906 3.7319
47 A" 3053.2206 2.2872
48 A' 3060.2278 12.2713
49 A" 3091.1229 10.7075
50 A' 3091.7173 45.3700
51 A' 3103.7232 26.5125
52 A" 3106.7247 0.7021
53 A' 3109.0516 30.1404
54 A" 3133.6231 11.8608
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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