WebMO Job Summary

272998: C8H11B (S)-1-phenylethylborane, 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 -336.404788252 Hartree
ZPE 0.166713 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -336.229268 Hartree
Enthalpy -336.228324 Hartree
Free Energy -336.271643 Hartree
Cv 34.044 cal/mol-K
Entropy 91.173 cal/mol-K
Dipole Moment 0.9385 Debye
Server class (273942)
CPU time 9300.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -336.396740147  
1 -336.400765974  
2 -336.399753566  
3 -336.402820508  
4 -336.403849518  
5 -336.404221491  
6 -336.404727110  
7 -336.404753413  
8 -336.404785320  
9 -336.404786835  
10 -336.404788064  
11 -336.404788259  
12 -336.404788252  
13 -336.404788252  
14 -336.404788252  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.36472 0.11223497824
b 1.18648 0.03957671277
c 1.03508 0.03452655237

Partial Charges

Atom Symbol Charge
1 C 0.051461  
2 C -0.597518  
3 H 0.124254  
4 H 0.118077  
5 H 0.119972  
6 C 0.896573  
7 C -0.641519  
8 C -0.156789  
9 C -0.111810  
10 C -0.106967  
11 C -0.216130  
12 H 0.087827  
13 H 0.085595  
14 H 0.085330  
15 H 0.085266  
16 H 0.086943  
17 B 0.062676  
18 H -0.032098  
19 H -0.025157  
20 H 0.084014  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 49.0377 0.1588
2 A 114.3440 0.8285
3 A 195.0897 7.8312
4 A 232.8572 1.5414
5 A 234.5410 5.0766
6 A 313.0594 0.7004
7 A 369.0838 1.4748
8 A 413.1947 0.0103
9 A 429.4320 0.7027
10 A 510.0540 27.0607
11 A 549.0233 1.2872
12 A 635.0208 0.0347
13 A 708.2949 43.1970
14 A 744.2120 5.2428
15 A 767.3200 17.8333
16 A 808.0824 8.1792
17 A 853.3115 0.0068
18 A 887.4523 11.0603
19 A 928.7188 2.6024
20 A 979.8386 2.2222
21 A 982.4730 37.2846
22 A 998.7146 0.1005
23 A 1016.4954 0.6701
24 A 1037.2415 2.3436
25 A 1052.7280 5.8340
26 A 1078.1296 16.7980
27 A 1095.1128 6.3795
28 A 1125.5517 5.7256
29 A 1170.6644 22.7360
30 A 1184.4347 0.0139
31 A 1199.2801 2.8120
32 A 1208.9087 1.0363
33 A 1247.4193 39.0769
34 A 1321.1921 3.9269
35 A 1354.6395 2.8070
36 A 1381.2623 1.1885
37 A 1415.0611 2.9126
38 A 1483.8736 6.8201
39 A 1498.2249 5.3584
40 A 1503.5280 12.3511
41 A 1524.5014 9.2843
42 A 1614.3658 0.9473
43 A 1633.3448 0.8161
44 A 2574.9102 105.1120
45 A 2651.5009 108.3615
46 A 3020.3771 38.7741
47 A 3043.9702 9.3423
48 A 3076.8888 26.9512
49 A 3089.4923 31.3851
50 A 3157.7142 2.5905
51 A 3164.6403 0.4025
52 A 3173.8927 16.4047
53 A 3184.3644 21.0150
54 A 3191.7111 7.8208
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS.