WebMO Job Summary

395868: C8H11B Markovnikov BH3 styrene product, 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 -336.402666243 Hartree
ZPE 0.166171 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -336.228071 Hartree
Enthalpy -336.227127 Hartree
Free Energy -336.270595 Hartree
Cv 31.777 cal/mol-K
Entropy 91.488 cal/mol-K
Dipole Moment 0.4674 Debye
Server class (397441)
CPU time 7660.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -336.399240829  
1 -336.401416556  
2 -336.400291740  
3 -336.402521678  
4 -336.402650289  
5 -336.402665679  
6 -336.402666071  
7 -336.402666146  
8 -336.402666189  
9 -336.402666218  
10 -336.402666235  
11 -336.402666243  
12 -336.402666243  
13 -336.402666243  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.44084 0.14813047765
b 0.89857 0.02997306890
c 0.79659 0.02657138226

Partial Charges

Atom Symbol Charge
1 C -0.205504  
2 C -0.038770  
3 C -0.204418  
4 C -0.284290  
5 C 0.804891  
6 C -0.283671  
7 H 0.079822  
8 C -0.321607  
9 C -0.376110  
10 H 0.115515  
11 H 0.116509  
12 H 0.116291  
13 H 0.079892  
14 H 0.083250  
15 H 0.081788  
16 H 0.083252  
17 H 0.117483  
18 B 0.088701  
19 H -0.026011  
20 H -0.027013  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -7.6299 0.4489
2 A 46.7473 0.0368
3 A 73.7190 0.5095
4 A 104.7416 0.0411
5 A 209.8177 1.1408
6 A 294.2176 0.7001
7 A 339.7643 0.3441
8 A 414.3122 0.0017
9 A 503.1262 8.1178
10 A 582.1415 5.6007
11 A 638.2312 0.0298
12 A 696.2065 0.7449
13 A 711.8611 43.8198
14 A 759.8179 27.4916
15 A 808.6586 6.6492
16 A 810.0232 2.5044
17 A 852.3663 0.0432
18 A 884.2944 2.4628
19 A 925.9700 3.2482
20 A 972.4720 31.7472
21 A 974.8357 0.0247
22 A 994.6033 0.1133
23 A 1021.0446 0.1306
24 A 1040.4738 10.9584
25 A 1050.1972 4.0717
26 A 1064.5286 34.7300
27 A 1104.4520 0.2202
28 A 1164.7155 10.5177
29 A 1183.0763 0.1453
30 A 1204.1509 0.2086
31 A 1210.0534 12.2253
32 A 1220.4928 1.8834
33 A 1270.3742 105.8790
34 A 1290.4489 1.0089
35 A 1338.6826 0.0896
36 A 1344.7573 14.9390
37 A 1369.0086 0.4774
38 A 1483.0127 1.6510
39 A 1488.9163 4.9338
40 A 1502.7299 5.3150
41 A 1531.0472 13.5926
42 A 1622.2517 0.8296
43 A 1641.0677 10.2248
44 A 2567.3384 159.1723
45 A 2634.0535 137.8347
46 A 3018.1247 0.1016
47 A 3028.9177 38.4890
48 A 3051.6240 0.7357
49 A 3073.0357 30.6774
50 A 3149.9014 8.9742
51 A 3150.9398 5.1552
52 A 3164.6938 3.9184
53 A 3173.0585 29.6663
54 A 3185.3645 15.5322
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980)