WebMO Job Summary

395864: 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 -336.404718485 Hartree
ZPE 0.166017 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -336.229811 Hartree
Enthalpy -336.228866 Hartree
Free Energy -336.273061 Hartree
Cv 33.824 cal/mol-K
Entropy 93.015 cal/mol-K
Dipole Moment 0.7218 Debye
Server class (397437)
CPU time 17654.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -336.397549420  
1 -336.397814446  
2 -336.398046091  
3 -336.397927480  
4 -336.398752845  
5 -336.398487958  
6 -336.400921167  
7 -336.401312840  
8 -336.402320228  
9 -336.402835243  
10 -336.403081784  
11 -336.403191635  
12 -336.403233215  
13 -336.403251490  
14 -336.403255679  
15 -336.403255630  
16 -336.403273603  
17 -336.403444975  
18 -336.403700206  
19 -336.403619769  
20 -336.404283880  
21 -336.404554519  
22 -336.404591137  
23 -336.403743633  
24 -336.404661518  
25 -336.404664180  
26 -336.404673031  
27 -336.404692161  
28 -336.404714860  
29 -336.404718456  
30 -336.404718448  
31 -336.404718485  
32 -336.404718485  
33 -336.404718485  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.34938 0.11172329092
b 1.06725 0.03559962806
c 0.93891 0.03131866646

Partial Charges

Atom Symbol Charge
1 C -0.105789  
2 C -0.078095  
3 C -0.189926  
4 C -0.362051  
5 C 0.763621  
6 C -0.289866  
7 H 0.079105  
8 C -0.301160  
9 C -0.392708  
10 H 0.140155  
11 H 0.129896  
12 H 0.109700  
13 H 0.086795  
14 H 0.082942  
15 H 0.081405  
16 H 0.082366  
17 H 0.110040  
18 B 0.114989  
19 H -0.036110  
20 H -0.025307  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 35.3024 0.1713
2 A 80.5398 0.2363
3 A 141.1771 0.9805
4 A 201.7125 1.3395
5 A 251.4479 0.1971
6 A 337.4544 0.1746
7 A 373.2879 0.2919
8 A 415.0629 0.0015
9 A 488.8763 2.0312
10 A 508.1484 7.2477
11 A 603.7853 6.7442
12 A 638.5189 0.0320
13 A 713.0286 46.7156
14 A 754.0299 15.4812
15 A 796.7004 2.2648
16 A 808.4313 13.2607
17 A 853.3356 0.2935
18 A 866.0667 4.7908
19 A 926.1522 3.7981
20 A 976.3415 0.0216
21 A 994.6520 0.2440
22 A 997.2095 7.2147
23 A 1011.6654 11.6957
24 A 1021.8479 0.6034
25 A 1050.0240 45.5404
26 A 1051.0895 0.5603
27 A 1104.5811 5.6717
28 A 1165.3423 7.1169
29 A 1182.2435 0.0728
30 A 1193.7419 1.3813
31 A 1204.5297 0.2232
32 A 1225.2175 2.8730
33 A 1247.5516 30.9459
34 A 1326.5127 6.9664
35 A 1349.1261 6.0815
36 A 1358.6656 7.2955
37 A 1371.2297 2.2909
38 A 1409.0733 13.4509
39 A 1488.0578 4.5028
40 A 1498.3646 4.8257
41 A 1531.5067 11.4922
42 A 1621.0970 0.9636
43 A 1641.8736 7.2859
44 A 2571.6034 102.2469
45 A 2638.7546 143.1570
46 A 2907.6583 44.5643
47 A 3022.3020 31.2349
48 A 3028.9154 12.8987
49 A 3061.0770 24.9522
50 A 3148.5449 8.1563
51 A 3155.7923 2.6205
52 A 3165.6103 6.9761
53 A 3173.2808 30.7783
54 A 3185.0057 14.2655
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE