WebMO Job Summary

262228: C6H15B (3,3-dimethylbutyl)borane C1, 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 -262.591845195 Hartree
ZPE 0.196617 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -262.385199 Hartree
Enthalpy -262.384255 Hartree
Free Energy -262.429226 Hartree
Cv 36.969 cal/mol-K
Entropy 94.650 cal/mol-K
Dipole Moment 0.6596 Debye
Server class (263173)
CPU time 6212.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -262.589989076  
1 -262.591815254  
2 -262.591819048  
3 -262.591804673  
4 -262.591839822  
5 -262.591840556  
6 -262.591841609  
7 -262.591842648  
8 -262.591843600  
9 -262.591845016  
10 -262.591845195  
11 -262.591845195  
12 -262.591845195  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.10382 0.13688870052
b 1.43963 0.04802088784
c 1.41613 0.04723701221

Partial Charges

Atom Symbol Charge
1 C -0.375672  
2 C -0.259904  
3 C 0.564563  
4 C -0.475010  
5 H 0.117072  
6 H 0.116808  
7 H 0.112481  
8 C -0.520540  
9 H 0.116861  
10 H 0.116733  
11 H 0.116886  
12 C -0.478524  
13 H 0.116589  
14 H 0.113641  
15 H 0.116252  
16 H 0.101733  
17 H 0.104804  
18 B 0.083603  
19 H -0.030656  
20 H -0.026271  
21 H 0.128693  
22 H 0.139856  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 61.4591 0.5157
2 A 98.5955 0.1050
3 A 153.8146 1.0392
4 A 175.9388 0.7181
5 A 225.2729 0.0039
6 A 264.2727 0.0418
7 A 271.5192 0.0133
8 A 303.5961 0.2599
9 A 332.2427 0.0090
10 A 340.4437 0.2797
11 A 412.3564 0.1797
12 A 416.6249 0.5609
13 A 493.3764 0.3047
14 A 528.0078 0.3376
15 A 722.9819 0.7059
16 A 800.7790 2.9420
17 A 828.5092 6.7753
18 A 914.1546 0.4677
19 A 931.2694 0.1553
20 A 938.3229 0.2861
21 A 960.9624 0.0325
22 A 983.1703 12.9435
23 A 1010.1032 13.0178
24 A 1027.4708 5.2206
25 A 1077.8696 2.4148
26 A 1083.8210 17.8357
27 A 1147.4878 10.4606
28 A 1211.0937 0.3718
29 A 1239.9277 8.9118
30 A 1255.7758 23.1547
31 A 1265.6717 12.0460
32 A 1299.9266 52.0957
33 A 1344.9687 1.4990
34 A 1372.2143 17.2812
35 A 1399.9418 9.8504
36 A 1400.3987 9.2253
37 A 1416.4127 9.4414
38 A 1431.9819 4.0149
39 A 1481.7058 1.0687
40 A 1483.5028 0.0672
41 A 1489.6820 0.5599
42 A 1490.6566 0.4995
43 A 1509.1981 5.6369
44 A 1509.8255 8.4349
45 A 1519.6613 17.9938
46 A 2564.5171 143.6304
47 A 2631.1808 147.6427
48 A 2924.6836 24.4192
49 A 2999.7748 27.6281
50 A 3011.3616 32.6615
51 A 3013.1729 38.1970
52 A 3016.5745 14.0078
53 A 3022.2480 7.0232
54 A 3036.2622 38.8746
55 A 3070.4205 0.5224
56 A 3070.9820 1.1573
57 A 3074.7669 46.2170
58 A 3078.0244 84.6705
59 A 3079.7107 19.8795
60 A 3084.4327 67.4547
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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