WebMO Job Summary

262225: C6H15B (S)-(3,3-dimethylbutan-2-yl)borane, 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 C6H15B
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -262.585698665 Hartree
ZPE 0.196799 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -262.379010 Hartree
Enthalpy -262.378066 Hartree
Free Energy -262.422131 Hartree
Cv 37.250 cal/mol-K
Entropy 92.743 cal/mol-K
Dipole Moment 0.5915 Debye
Server class (263170)
CPU time 7961.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -262.568327621  
1 -262.581702789  
2 -262.584211374  
3 -262.584982642  
4 -262.585275297  
5 -262.585489090  
6 -262.585313832  
7 -262.585644996  
8 -262.585675615  
9 -262.585685860  
10 -262.585692939  
11 -262.585697710  
12 -262.585698478  
13 -262.585698665  
14 -262.585698665  
15 -262.585698665  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.02779 0.10099620318
b 2.19070 0.07307388634
c 1.80690 0.06027169636

Partial Charges

Atom Symbol Charge
1 C -0.550017  
2 C -0.009405  
3 C 0.501614  
4 C -0.496238  
5 H 0.117953  
6 H 0.118550  
7 H 0.117901  
8 C -0.505303  
9 H 0.117174  
10 H 0.124481  
11 H 0.115309  
12 C -0.501715  
13 H 0.117073  
14 H 0.115450  
15 H 0.118928  
16 B 0.069717  
17 H -0.028192  
18 H -0.028049  
19 H 0.119480  
20 H 0.127876  
21 H 0.118704  
22 H 0.118709  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 71.4378 0.3063
2 A 135.2087 0.7928
3 A 205.9118 0.2397
4 A 216.0928 0.1247
5 A 231.5570 0.1403
6 A 266.2594 0.0498
7 A 273.3708 0.0235
8 A 291.4231 0.0167
9 A 346.5877 0.0297
10 A 356.3422 0.3344
11 A 378.9513 0.0653
12 A 431.4172 0.8022
13 A 451.1393 0.1636
14 A 490.0366 0.7715
15 A 649.8028 0.9352
16 A 792.4135 2.5304
17 A 846.7793 6.4526
18 A 878.1318 5.4742
19 A 928.4698 0.5494
20 A 930.1843 0.2729
21 A 945.6503 11.6239
22 A 961.7222 1.5081
23 A 1003.6460 3.3309
24 A 1021.7002 1.7063
25 A 1066.9952 10.4804
26 A 1096.0069 18.5751
27 A 1102.2895 5.2805
28 A 1199.7468 8.3134
29 A 1232.3988 2.0277
30 A 1244.4829 8.4017
31 A 1258.8550 5.2488
32 A 1285.9455 11.1734
33 A 1312.1138 33.5439
34 A 1398.4702 8.3088
35 A 1399.7981 7.1844
36 A 1411.0061 8.1716
37 A 1431.2081 4.5673
38 A 1483.3428 0.3159
39 A 1487.8614 0.8065
40 A 1491.3323 1.1387
41 A 1503.2758 8.6182
42 A 1505.5732 7.8535
43 A 1510.6231 2.7644
44 A 1515.8830 10.3571
45 A 1523.2178 6.6567
46 A 2572.9881 122.0096
47 A 2638.5763 139.1282
48 A 2858.8963 33.2294
49 A 3014.2138 22.5764
50 A 3015.4685 41.6955
51 A 3022.5023 21.1647
52 A 3031.0772 23.2812
53 A 3068.2815 0.2643
54 A 3072.2190 13.4632
55 A 3076.9955 80.5182
56 A 3079.2154 26.5366
57 A 3086.7088 31.7014
58 A 3088.3704 40.3261
59 A 3096.4932 30.0807
60 A 3098.2772 30.1784
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON