WebMO Job Summary

395857: C8H11B 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,NewEstmFC) freq
Method B3LYP
Stoichiometry C8H11B
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -336.372171116 Hartree
ZPE 0.164247 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -336.199895 Hartree
Enthalpy -336.198951 Hartree
Free Energy -336.240682 Hartree
Cv 32.188 cal/mol-K
Entropy 87.832 cal/mol-K
Dipole Moment 2.9096 Debye
Server class (397430)
CPU time 3863.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -336.372171116  
1 -336.372171116  
2 -336.372171116  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.00288 0.13352170454
b 1.07042 0.03570536788
c 0.92663 0.03090904975

Partial Charges

Atom Symbol Charge
1 C -0.107163  
2 C -0.093667  
3 C -0.129078  
4 C -0.557669  
5 C 1.077543  
6 C -0.289218  
7 H 0.085665  
8 C -0.218370  
9 C -0.367151  
10 H 0.117651  
11 H 0.108618  
12 H 0.128306  
13 H 0.099002  
14 H 0.088838  
15 H 0.088213  
16 H 0.088254  
17 H 0.095528  
18 B -0.148864  
19 H -0.035117  
20 H -0.031323  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -438.6705 66.0382
2 A 57.0994 1.9065
3 A 131.2565 5.6326
4 A 194.8390 1.6339
5 A 278.3234 4.5437
6 A 375.7929 8.9119
7 A 392.4203 0.2877
8 A 413.1958 0.2670
9 A 524.1079 20.7428
10 A 559.8812 34.6675
11 A 630.2033 7.6585
12 A 645.7032 16.5130
13 A 703.8289 37.0588
14 A 722.4482 5.4845
15 A 764.6428 20.6539
16 A 785.6082 4.5573
17 A 807.5535 6.5204
18 A 849.2711 0.3779
19 A 886.9749 1.0733
20 A 931.2079 0.7513
21 A 977.6692 0.4842
22 A 999.2273 0.1650
23 A 1011.6728 18.7268
24 A 1020.1756 8.0471
25 A 1026.7854 4.6328
26 A 1050.3961 2.1769
27 A 1065.9219 3.2223
28 A 1105.4634 5.9734
29 A 1118.7604 8.2932
30 A 1154.6434 78.5832
31 A 1166.6935 21.8195
32 A 1185.7982 0.0214
33 A 1208.1073 3.9900
34 A 1215.3837 11.8072
35 A 1276.5746 4.4231
36 A 1327.6695 3.2543
37 A 1362.6340 3.5355
38 A 1431.9190 9.5285
39 A 1489.0618 3.8713
40 A 1528.5595 14.5548
41 A 1545.5388 8.5322
42 A 1623.3085 0.4850
43 A 1642.6339 0.1148
44 A 2326.9398 65.2547
45 A 2520.8392 76.9930
46 A 2622.9210 102.1661
47 A 3154.3162 2.5751
48 A 3157.3972 3.1609
49 A 3165.6345 1.0129
50 A 3167.2742 1.8188
51 A 3176.4575 15.0163
52 A 3186.3873 18.1536
53 A 3193.2746 4.9055
54 A 3235.6895 2.8196
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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