WebMO Job Summary

533561: C6H10Br(+1) S,R-bromonium of 1-methylcyclopentene, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H10Br(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2806.08871231 Hartree
ZPE 0.147031 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2805.934220 Hartree
Enthalpy -2805.933276 Hartree
Free Energy -2805.973977 Hartree
Cv 27.910 cal/mol-K
Entropy 85.661 cal/mol-K
Dipole Moment 3.5791 Debye
Server batch (546614)
CPU time 3406.1 sec

Geometry Sequence Energies

Step Energy  
0 -2806.01641246  
1 -2806.04540712  
2 -2806.06909637  
3 -2806.08256141  
4 -2806.08689106  
5 -2806.08796810  
6 -2806.08846825  
7 -2806.08863649  
8 -2806.08868477  
9 -2806.08870338  
10 -2806.08871027  
11 -2806.08871149  
12 -2806.08871217  
13 -2806.08871231  
14 -2806.08871231  
15 -2806.08871231  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.40599 0.08025518774
b 1.65492 0.05520218924
c 1.25257 0.04178123787

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 154.5161 23.0343
2 A 179.4965 2.6921
3 A 196.0312 1.3545
4 A 223.5740 6.1201
5 A 268.2033 5.5476
6 A 337.7808 2.7338
7 A 420.5731 27.4784
8 A 473.9006 22.7794
9 A 570.6361 0.1903
10 A 651.9001 8.5621
11 A 773.6868 20.2322
12 A 851.5391 7.7275
13 A 870.8709 2.0935
14 A 908.6707 8.4368
15 A 928.8215 5.6480
16 A 958.5781 11.5497
17 A 1006.2379 11.6281
18 A 1021.3198 6.2691
19 A 1039.9499 17.4599
20 A 1091.8019 14.5976
21 A 1157.7170 17.1638
22 A 1177.0385 3.3387
23 A 1245.6299 7.6118
24 A 1261.3547 5.5518
25 A 1280.9531 4.7485
26 A 1314.8874 19.8618
27 A 1343.0340 2.2519
28 A 1370.5691 5.9920
29 A 1423.9419 7.3635
30 A 1432.5422 49.0632
31 A 1458.8429 14.2392
32 A 1481.8360 28.8976
33 A 1489.4403 4.5540
34 A 1510.3346 10.4611
35 A 1528.2278 13.9600
36 A 3005.1801 12.7709
37 A 3037.4144 10.5744
38 A 3038.2431 3.0928
39 A 3105.7459 3.1783
40 A 3124.2168 0.9400
41 A 3130.0823 1.0066
42 A 3143.4131 0.1354
43 A 3161.5905 1.1569
44 A 3175.9293 0.5258
45 A 3212.9542 4.8277
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"