WebMO Job Summary

262224: C6H15B (R)-(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 -262.585698647 Hartree
ZPE 0.196802 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -262.379008 Hartree
Enthalpy -262.378064 Hartree
Free Energy -262.422134 Hartree
Cv 37.247 cal/mol-K
Entropy 92.755 cal/mol-K
Dipole Moment 0.5909 Debye
Server class (263169)
CPU time 8257.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -262.568323485  
1 -262.581713468  
2 -262.584226421  
3 -262.584998712  
4 -262.585290232  
5 -262.585603904  
6 -262.585285768  
7 -262.585432384  
8 -262.585626055  
9 -262.585663534  
10 -262.585675926  
11 -262.585688721  
12 -262.585695597  
13 -262.585697679  
14 -262.585698647  
15 -262.585698647  
16 -262.585698647  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.02812 0.10100721080
b 2.19068 0.07307321921
c 1.80706 0.06027703339

Partial Charges

Atom Symbol Charge
1 C -0.549761  
2 C -0.009823  
3 C 0.501588  
4 C -0.501642  
5 H 0.117063  
6 H 0.118937  
7 H 0.115447  
8 C -0.505636  
9 H 0.117181  
10 H 0.115320  
11 H 0.124449  
12 C -0.495931  
13 H 0.117949  
14 H 0.117867  
15 H 0.118539  
16 B 0.069899  
17 H -0.028160  
18 H -0.028035  
19 H 0.119402  
20 H 0.118709  
21 H 0.118721  
22 H 0.127920  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 70.9701 0.3090
2 A 134.8406 0.7803
3 A 206.0605 0.2348
4 A 216.2302 0.1268
5 A 231.8203 0.1387
6 A 266.3207 0.0493
7 A 273.2695 0.0237
8 A 291.3357 0.0166
9 A 346.6602 0.0301
10 A 356.3402 0.3317
11 A 379.0107 0.0649
12 A 431.4247 0.7994
13 A 451.2215 0.1655
14 A 490.3073 0.7630
15 A 649.9997 0.9336
16 A 792.8141 2.5263
17 A 847.0067 6.4901
18 A 878.2642 5.4704
19 A 928.5144 0.5472
20 A 930.2188 0.2758
21 A 945.5749 11.6624
22 A 961.7215 1.4887
23 A 1003.7269 3.3267
24 A 1021.6558 1.6934
25 A 1066.9998 10.3824
26 A 1096.0343 18.4260
27 A 1102.3572 5.5499
28 A 1199.8353 8.3417
29 A 1232.4242 2.0232
30 A 1244.4699 8.3895
31 A 1258.9956 5.2396
32 A 1285.9971 11.4710
33 A 1312.2357 33.2456
34 A 1398.4895 8.2630
35 A 1399.8114 7.2274
36 A 1410.9907 8.1727
37 A 1431.2295 4.5763
38 A 1483.3416 0.3183
39 A 1487.8689 0.8111
40 A 1491.3500 1.1295
41 A 1503.2884 8.7034
42 A 1505.5820 7.7722
43 A 1510.6491 2.7313
44 A 1515.9168 10.3512
45 A 1523.2195 6.6821
46 A 2572.6779 121.9158
47 A 2638.3160 139.1670
48 A 2859.5007 33.1475
49 A 3014.1662 22.5408
50 A 3015.4381 41.7773
51 A 3022.4622 21.1362
52 A 3031.0141 23.2661
53 A 3068.2412 0.2533
54 A 3072.1773 13.4310
55 A 3076.9527 80.7677
56 A 3079.1717 26.3014
57 A 3086.6505 31.7495
58 A 3088.3082 40.1659
59 A 3096.3214 30.4123
60 A 3098.2249 30.0055
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?)