WebMO Job Summary

240740: C5H11Br 2-bromo-2-methylbutane, 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 C5H11Br
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2771.37771617 Hartree
ZPE 0.149664 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2771.219912 Hartree
Enthalpy -2771.218968 Hartree
Free Energy -2771.260729 Hartree
Cv 29.407 cal/mol-K
Entropy 87.894 cal/mol-K
Dipole Moment 2.5780 Debye
Server class (241643)
CPU time 3498.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2771.36759814  
1 -2771.37476283  
2 -2771.37697574  
3 -2771.37761965  
4 -2771.37770696  
5 -2771.37771226  
6 -2771.37771569  
7 -2771.37771617  
8 -2771.37771617  
9 -2771.37771617  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.66502 0.08889549850
b 1.71682 0.05726695099
c 1.37379 0.04582470183

Partial Charges

Atom Symbol Charge
1 C 0.322257  
2 C -0.127734  
3 C -0.484417  
4 H 0.120174  
5 H 0.142352  
6 H 0.113937  
7 H 0.112822  
8 H 0.113852  
9 C -0.522067  
10 H 0.137535  
11 H 0.134898  
12 H 0.129195  
13 C -0.474346  
14 H 0.134349  
15 H 0.129624  
16 H 0.136132  
17 Br -0.118564  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 107.5287 0.2228
2 A 187.1865 0.4628
3 A 236.1126 0.0124
4 A 253.2492 0.0678
5 A 278.7715 0.1833
6 A 287.1440 6.8057
7 A 292.7040 0.0835
8 A 313.8809 1.1145
9 A 388.2280 0.1084
10 A 476.5500 5.0775
11 A 498.1876 18.4300
12 A 765.1620 7.9111
13 A 793.4541 13.5002
14 A 919.1547 4.3676
15 A 945.7269 0.1860
16 A 1013.2897 1.1706
17 A 1016.6744 3.5553
18 A 1074.5862 1.4688
19 A 1076.6522 4.1472
20 A 1162.2891 61.2172
21 A 1211.8876 7.8424
22 A 1250.0590 4.8642
23 A 1317.6716 10.0022
24 A 1378.9571 1.2458
25 A 1407.0947 11.0282
26 A 1416.5559 9.0532
27 A 1425.1566 6.3351
28 A 1470.3895 0.1027
29 A 1482.8591 2.5286
30 A 1487.3636 3.9971
31 A 1494.8388 6.9845
32 A 1501.2848 10.2367
33 A 1507.7164 9.7237
34 A 1514.1014 0.7341
35 A 2992.2104 18.5733
36 A 3014.1042 8.8965
37 A 3021.1831 49.5967
38 A 3035.8651 23.3573
39 A 3056.6924 6.9845
40 A 3087.3711 7.2894
41 A 3091.7634 21.8588
42 A 3093.8344 26.7208
43 A 3105.2672 19.8909
44 A 3117.5652 15.7910
45 A 3126.6320 13.4696
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman