WebMO Job Summary
262225: C6H15B (S)-(3,3-dimethylbutan-2-yl)borane, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
6
H
15
B
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
C
v
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
None
Loop
Cycle
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
Show all
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