WebMO Job Summary

533547: C6H10Br(+1) R,S-bromonium of 1-methylcyclopentene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H10Br(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2806.0887123 Hartree
ZPE 0.147032 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2805.934220 Hartree
Enthalpy -2805.933276 Hartree
Free Energy -2805.973975 Hartree
Cv 27.909 cal/mol-K
Entropy 85.658 cal/mol-K
Dipole Moment 3.5786 Debye
Server batch (546600)
CPU time 4898.9 sec

Geometry Sequence Energies

Step Energy  
0 -2805.99889817  
1 -2806.02774375  
2 -2806.05659648  
3 -2806.07087212  
4 -2806.07631825  
5 -2806.07855634  
6 -2806.07998759  
7 -2806.08068735  
8 -2806.08129023  
9 -2806.08248758  
10 -2806.08370338  
11 -2806.08639208  
12 -2806.08681362  
13 -2806.08825294  
14 -2806.08830902  
15 -2806.08859608  
16 -2806.08867364  
17 -2806.08870055  
18 -2806.08870927  
19 -2806.08871117  
20 -2806.08871224  
21 -2806.08871230  
22 -2806.08871230  
23 -2806.08871230  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.40607 0.08025785625
b 1.65493 0.05520252281
c 1.25259 0.04178190500

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 154.5526 23.0295
2 A 179.6006 2.7102
3 A 196.0836 1.3583
4 A 223.6935 6.1030
5 A 268.2637 5.5475
6 A 337.7937 2.7315
7 A 420.5959 27.4848
8 A 473.9485 22.7763
9 A 570.6371 0.1899
10 A 651.8749 8.5614
11 A 773.7237 20.2229
12 A 851.5892 7.7278
13 A 870.8651 2.0966
14 A 908.6590 8.4244
15 A 928.8276 5.6590
16 A 958.5783 11.5473
17 A 1006.2559 11.6248
18 A 1021.3149 6.2284
19 A 1039.9523 17.4945
20 A 1091.8337 14.5904
21 A 1157.7226 17.1640
22 A 1177.0335 3.3383
23 A 1245.6116 7.6173
24 A 1261.3452 5.5466
25 A 1280.9719 4.7434
26 A 1314.8885 19.8659
27 A 1343.0444 2.2529
28 A 1370.5779 5.9898
29 A 1423.9596 7.3616
30 A 1432.5554 49.0724
31 A 1458.8523 14.2322
32 A 1481.8415 28.9044
33 A 1489.4371 4.5404
34 A 1510.3437 10.4608
35 A 1528.2197 13.9596
36 A 3005.3477 12.7760
37 A 3037.3283 10.5559
38 A 3038.1822 3.1022
39 A 3105.6665 3.1809
40 A 3124.1406 0.9359
41 A 3129.9802 1.0067
42 A 3143.3934 0.1354
43 A 3161.5748 1.1569
44 A 3175.9019 0.5254
45 A 3212.8440 4.8248
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU