WebMO Job Summary

395866: C8H11B Markovnikov BH3 styrene product (global minimum), 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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -336.405222346 Hartree
ZPE 0.165601 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -336.230430 Hartree
Enthalpy -336.229486 Hartree
Free Energy -336.274984 Hartree
Cv 34.026 cal/mol-K
Entropy 95.758 cal/mol-K
Dipole Moment 0.2789 Debye
Server class (397439)
CPU time 7934 sec

Geometry Sequence Energies

Step Energy (au)  
0 -336.404879869  
1 -336.404875456  
2 -336.405106424  
3 -336.405169962  
4 -336.405191651  
5 -336.405215174  
6 -336.405216785  
7 -336.405218569  
8 -336.405220132  
9 -336.405221500  
10 -336.405222239  
11 -336.405222346  
12 -336.405222346  
13 -336.405222346  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.40403 0.14690262822
b 0.88087 0.02938266045
c 0.78916 0.02632354414

Partial Charges

Atom Symbol Charge
1 C -0.203777  
2 C -0.037296  
3 C -0.205219  
4 C -0.253206  
5 C 0.730190  
6 C -0.265837  
7 H 0.077520  
8 C -0.338406  
9 C -0.371856  
10 H 0.142198  
11 H 0.135605  
12 H 0.111754  
13 H 0.077523  
14 H 0.082410  
15 H 0.081021  
16 H 0.082359  
17 H 0.110037  
18 B 0.094741  
19 H -0.026774  
20 H -0.022988  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 38.2839 0.0332
2 A 43.1451 0.2735
3 A 101.4457 0.0608
4 A 135.0650 1.2551
5 A 263.5676 2.2146
6 A 304.4941 0.0100
7 A 337.5045 0.2958
8 A 414.3774 0.0009
9 A 501.4995 10.6604
10 A 528.4392 0.1914
11 A 593.6948 4.1578
12 A 638.6631 0.0204
13 A 712.7546 45.1962
14 A 746.0462 8.5218
15 A 787.2442 22.4019
16 A 837.2427 0.9758
17 A 844.6142 2.5881
18 A 855.6672 1.0915
19 A 919.7709 3.6703
20 A 974.7978 0.0477
21 A 982.0110 20.7134
22 A 994.1283 0.1727
23 A 1021.0950 0.0465
24 A 1043.4842 2.0575
25 A 1050.5667 5.0692
26 A 1050.8446 26.3781
27 A 1103.5493 2.3010
28 A 1152.5500 21.4534
29 A 1182.4430 0.0286
30 A 1203.9875 0.2089
31 A 1223.0458 2.5735
32 A 1232.1651 12.0440
33 A 1280.4002 43.0046
34 A 1295.3109 18.0265
35 A 1337.1959 0.2407
36 A 1356.9668 29.6768
37 A 1368.1107 0.4642
38 A 1408.4180 11.9568
39 A 1488.2098 4.5748
40 A 1493.8714 4.1831
41 A 1531.3405 11.9312
42 A 1621.5312 0.8533
43 A 1642.1993 8.6809
44 A 2567.6589 152.7291
45 A 2635.5602 144.5896
46 A 2945.8716 19.8030
47 A 2998.2381 9.1329
48 A 3025.0753 30.3238
49 A 3059.7165 20.3714
50 A 3147.7943 10.5472
51 A 3148.6150 6.7541
52 A 3163.5444 3.7952
53 A 3171.9234 31.1994
54 A 3184.6426 15.8304
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

QUANTUM MECHANICS IS BOHRING -- M.S. GORDON