WebMO Job Summary

533289: C9H10Br(+1) S-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 -2920.241472 Hartree
Enthalpy -2920.240527 Hartree
Free Energy -2920.288219 Hartree
Cv 35.992 cal/mol-K
Entropy 100.376 cal/mol-K
Dipole Moment 5.4086 Debye
Server batch (546342)
CPU time 7969.5 sec

Geometry Sequence Energies

Step Energy  
0 -2920.32051962  
1 -2920.35880020  
2 -2920.37445834  
3 -2920.38790512  
4 -2920.39132390  
5 -2920.39855734  
6 -2920.40542522  
7 -2920.40985722  
8 -2920.41319647  
9 -2920.41442065  
10 -2920.41510822  
11 -2920.41545631  
12 -2920.41548661  
13 -2920.41562742  
14 -2920.41568657  
15 -2920.41577356  
16 -2920.41584394  
17 -2920.41592259  
18 -2920.41593829  
19 -2920.41595002  
20 -2920.41595619  
21 -2920.41595635  
22 -2920.41595667  
23 -2920.41595667  
24 -2920.41595667  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.91218 0.06378345916
b 0.50880 0.01697174116
c 0.43212 0.01441397168

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 55.4573 2.1309
2 A 56.1162 2.1472
3 A 112.0224 9.4806
4 A 131.3361 1.5050
5 A 158.6679 8.5395
6 A 259.8664 1.1508
7 A 378.1304 1.3637
8 A 392.4448 2.8838
9 A 396.8730 4.2158
10 A 472.1202 7.2962
11 A 504.8484 3.4746
12 A 539.5396 23.2906
13 A 616.4211 2.4312
14 A 626.8083 27.8136
15 A 660.4581 36.2932
16 A 743.1801 1.6761
17 A 795.7900 32.9434
18 A 836.9911 1.5952
19 A 895.4478 0.4380
20 A 962.9668 4.4823
21 A 982.1983 1.0369
22 A 1001.2809 1.7411
23 A 1007.2600 13.4035
24 A 1011.9325 20.8860
25 A 1041.7572 0.8235
26 A 1043.5692 1.4644
27 A 1055.2908 3.8323
28 A 1132.6092 7.3880
29 A 1164.9882 43.0396
30 A 1209.9467 2.0391
31 A 1221.1338 7.5663
32 A 1239.3043 34.1896
33 A 1264.0562 15.7827
34 A 1362.7124 11.7816
35 A 1405.2482 112.7425
36 A 1411.3312 14.1419
37 A 1435.7861 216.2381
38 A 1486.6190 47.6645
39 A 1492.4453 52.0684
40 A 1513.9623 23.9642
41 A 1527.2653 32.2938
42 A 1566.7122 62.7798
43 A 1600.7505 0.5728
44 A 1653.5473 291.7577
45 A 3022.5858 24.2453
46 A 3113.9603 0.3994
47 A 3150.3981 0.9686
48 A 3191.6962 1.8816
49 A 3216.8601 0.0088
50 A 3225.3860 0.7439
51 A 3229.7760 0.1200
52 A 3233.5981 0.0264
53 A 3246.3442 0.1655
54 A 3249.7261 0.2597
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY