WebMO Job Summary

533285: C9H10Br(+1) R-bromonium alpha-methylstyrene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C9H10Br(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2920.41595667 Hartree
ZPE 0.164729 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2920.241471 Hartree
Enthalpy -2920.240527 Hartree
Free Energy -2920.288217 Hartree
Cv 35.992 cal/mol-K
Entropy 100.373 cal/mol-K
Dipole Moment 5.4079 Debye
Server batch (546338)
CPU time 7944.6 sec

Geometry Sequence Energies

Step Energy  
0 -2920.31804240  
1 -2920.35634778  
2 -2920.37483696  
3 -2920.38721016  
4 -2920.39063692  
5 -2920.39741433  
6 -2920.40458840  
7 -2920.40775113  
8 -2920.41176450  
9 -2920.41381371  
10 -2920.41489186  
11 -2920.41532101  
12 -2920.41550883  
13 -2920.41557449  
14 -2920.41563663  
15 -2920.41575995  
16 -2920.41583386  
17 -2920.41592579  
18 -2920.41594513  
19 -2920.41595339  
20 -2920.41595595  
21 -2920.41595647  
22 -2920.41595667  
23 -2920.41595667  
24 -2920.41595667  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.91191 0.06377445293
b 0.50888 0.01697440968
c 0.43215 0.01441497237

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 55.4638 2.1504
2 A 56.1935 2.1222
3 A 112.0872 9.4952
4 A 131.3071 1.5064
5 A 158.6570 8.5290
6 A 259.8521 1.1519
7 A 378.1130 1.3658
8 A 392.4167 2.8998
9 A 396.8728 4.1926
10 A 472.1634 7.2903
11 A 504.8132 3.4786
12 A 539.5142 23.2772
13 A 616.4279 2.4295
14 A 626.7590 27.8130
15 A 660.4828 36.2851
16 A 743.1843 1.6760
17 A 795.8066 32.9494
18 A 837.0442 1.6015
19 A 895.4527 0.4369
20 A 963.0020 4.4920
21 A 982.2432 1.0400
22 A 1001.3143 1.7364
23 A 1007.2774 13.3745
24 A 1011.9669 20.8746
25 A 1041.7672 0.8168
26 A 1043.5829 1.4549
27 A 1055.2737 3.8625
28 A 1132.6396 7.3879
29 A 1164.9957 43.0301
30 A 1209.9659 2.0373
31 A 1221.1329 7.5692
32 A 1239.3231 34.1864
33 A 1264.1014 15.7867
34 A 1362.7446 11.7853
35 A 1405.2376 113.2561
36 A 1411.3688 13.8699
37 A 1435.7972 216.1501
38 A 1486.6311 47.6766
39 A 1492.4757 52.0575
40 A 1513.9451 23.8879
41 A 1527.2668 32.2958
42 A 1566.7216 62.7542
43 A 1600.7912 0.5739
44 A 1653.5879 291.6829
45 A 3022.7011 24.2431
46 A 3113.8039 0.4015
47 A 3150.3698 0.9685
48 A 3191.6847 1.8895
49 A 3216.8335 0.0087
50 A 3225.3404 0.7454
51 A 3229.7421 0.1192
52 A 3233.5661 0.0264
53 A 3246.2970 0.1658
54 A 3249.6745 0.2601
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM