WebMO Job Summary

272969: C8H11B 2-phenylethylborane, 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 C8H11B
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -336.405215871 Hartree
ZPE 0.165479 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -336.231370 Hartree
Enthalpy -336.230426 Hartree
Free Energy -336.273606 Hartree
Cv 32.052 cal/mol-K
Entropy 90.880 cal/mol-K
Dipole Moment 0.2768 Debye
Server class (273913)
CPU time 3635.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -336.389641378  
1 -336.404072798  
2 -336.405068728  
3 -336.405197606  
4 -336.405213078  
5 -336.405215650  
6 -336.405215871  
7 -336.405215871  
8 -336.405215871  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.40579 0.14696133550
b 0.88059 0.02937332066
c 0.78912 0.02632220988

Partial Charges

Atom Symbol Charge
1 C -0.341121  
2 C -0.371426  
3 B 0.095556  
4 H -0.022855  
5 H -0.026038  
6 H 0.139060  
7 H 0.139060  
8 C 0.733542  
9 C -0.260964  
10 C -0.204446  
11 C -0.036942  
12 C -0.204446  
13 C -0.260964  
14 H 0.077461  
15 H 0.082369  
16 H 0.081005  
17 H 0.082369  
18 H 0.077461  
19 H 0.110659  
20 H 0.110659  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" -38.4321 0.0386
2 A" 38.1032 0.0288
3 A' 101.1541 0.0582
4 A" 120.0955 1.3384
5 A' 263.6703 2.1475
6 A' 304.6415 0.0072
7 A" 337.6523 0.2926
8 A" 414.1929 0.0009
9 A' 501.9544 10.6879
10 A" 530.8978 0.0002
11 A' 593.8615 4.1185
12 A" 638.6599 0.0203
13 A' 712.6418 45.1772
14 A' 746.2539 8.6705
15 A' 787.3390 22.3087
16 A' 837.9486 0.7563
17 A" 846.8708 2.1155
18 A" 856.7339 1.7171
19 A' 919.3953 3.8431
20 A" 974.6790 0.0001
21 A' 977.4120 20.9050
22 A' 994.0368 0.1214
23 A' 1021.0431 0.0416
24 A' 1044.5380 0.9230
25 A' 1050.5091 4.0766
26 A" 1051.0251 28.1790
27 A" 1103.6098 2.3665
28 A" 1152.9133 21.6792
29 A" 1182.4381 0.0316
30 A' 1203.9270 0.2112
31 A' 1223.0517 2.4332
32 A' 1232.7442 13.0796
33 A' 1286.2702 59.3365
34 A" 1290.0596 1.1911
35 A" 1337.1371 0.2094
36 A' 1356.6222 30.0344
37 A" 1368.0166 0.4329
38 A' 1407.8229 12.2896
39 A" 1488.1573 4.5661
40 A' 1493.7499 4.1695
41 A' 1531.2315 11.9515
42 A" 1621.3714 0.8540
43 A' 1642.1887 8.6891
44 A' 2568.1645 152.9955
45 A' 2636.0366 144.5812
46 A' 2967.2996 23.0922
47 A" 2978.0498 5.5873
48 A' 3024.9102 30.0546
49 A" 3059.2583 20.0183
50 A' 3147.8500 10.6894
51 A" 3148.6086 6.6252
52 A' 3163.5442 3.8305
53 A" 3171.9305 31.2598
54 A' 3184.6339 15.8207
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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