WebMO Job Summary

395862: C8H11B anti-Markovnikov BH3 styrene TS, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq
Method B3LYP
Stoichiometry C8H11B
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -336.369556618 Hartree
ZPE 0.164318 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -336.197144 Hartree
Enthalpy -336.196200 Hartree
Free Energy -336.238053 Hartree
Cv 32.311 cal/mol-K
Entropy 88.087 cal/mol-K
Dipole Moment 2.2682 Debye
Server class (397435)
CPU time 13297.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -336.329871750  
1 -336.357014059  
2 -336.368982589  
3 -336.369124509  
4 -336.369291149  
5 -336.369509873  
6 -336.368842707  
7 -336.367446296  
8 -336.369012216  
9 -336.369363073  
10 -336.369554071  
11 -336.369556491  
12 -336.369556517  
13 -336.369556617  
14 -336.369556621  
15 -336.369556618  
16 -336.369556618  
17 -336.369556618  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.97616 0.13263042128
b 1.07570 0.03588148972
c 0.93516 0.03119357993

Partial Charges

Atom Symbol Charge
1 C -0.136914  
2 C -0.093315  
3 C -0.132445  
4 C -0.614374  
5 C 0.935159  
6 C -0.220298  
7 H 0.079716  
8 C 0.004794  
9 C -0.460842  
10 H 0.157210  
11 H 0.147135  
12 H 0.099460  
13 H 0.081929  
14 H 0.083854  
15 H 0.083046  
16 H 0.084068  
17 H 0.107528  
18 B -0.152655  
19 H -0.020086  
20 H -0.032970  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -501.8077 270.1752
2 A 55.2313 2.9324
3 A 140.6859 5.2160
4 A 192.3252 0.7060
5 A 264.7111 3.4138
6 A 329.9697 0.4649
7 A 395.4477 4.6777
8 A 414.1065 0.0282
9 A 528.3616 11.0799
10 A 569.6253 2.8362
11 A 608.5434 1.1592
12 A 638.9466 0.2746
13 A 687.3850 20.4932
14 A 706.9444 35.4689
15 A 765.0341 14.5298
16 A 776.2748 13.0615
17 A 809.6824 2.7111
18 A 845.4773 0.1047
19 A 915.5007 0.1554
20 A 953.7332 13.2066
21 A 973.4033 0.8530
22 A 992.2363 0.0726
23 A 1009.4823 7.7403
24 A 1019.8986 0.2786
25 A 1034.5240 24.5895
26 A 1050.5500 1.0833
27 A 1083.2808 5.1967
28 A 1105.8599 0.9664
29 A 1119.4386 2.2097
30 A 1147.0915 38.9813
31 A 1182.9413 21.5585
32 A 1184.6476 19.4148
33 A 1208.9562 0.3802
34 A 1214.9036 1.3351
35 A 1289.5943 9.4145
36 A 1325.4233 1.6952
37 A 1363.3795 0.9156
38 A 1437.9720 2.2716
39 A 1485.2803 2.4412
40 A 1528.8565 11.8340
41 A 1545.4967 10.4663
42 A 1621.9516 0.7976
43 A 1642.5458 12.9321
44 A 2325.3276 15.4094
45 A 2561.9347 56.2287
46 A 2664.4605 94.7549
47 A 3149.0659 2.4648
48 A 3154.9653 5.9601
49 A 3160.6883 1.2732
50 A 3169.7694 4.9162
51 A 3174.9066 8.5963
52 A 3177.3285 28.4348
53 A 3187.9254 11.9622
54 A 3235.4118 0.3612
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808)