WebMO Job Summary

533250: C4H8Br(+1) S,S-bromonium of trans-2-butene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H8Br(1+)
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -2728.65417075 Hartree
ZPE 0.110892 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2728.536730 Hartree
Enthalpy -2728.535786 Hartree
Free Energy -2728.573420 Hartree
Cv 22.825 cal/mol-K
Entropy 79.208 cal/mol-K
Dipole Moment 3.5761 Debye
Server batch (546303)
CPU time 766.5 sec

Geometry Sequence Energies

Step Energy  
0 -2728.59401105  
1 -2728.62194662  
2 -2728.64028481  
3 -2728.65078665  
4 -2728.65268621  
5 -2728.65389041  
6 -2728.65413168  
7 -2728.65416620  
8 -2728.65417018  
9 -2728.65417075  
10 -2728.65417075  
11 -2728.65417075  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.45924 0.11538782607
b 2.94847 0.09835037278
c 1.72292 0.05747042509

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 201.5345 5.6707
2 B 216.4129 15.6287
3 A 228.7352 0.0309
4 B 233.3188 5.7110
5 B 293.0248 0.1388
6 A 419.6882 34.9155
7 B 434.2023 35.1785
8 A 470.8664 6.4750
9 A 850.0183 5.0700
10 B 922.9593 15.9719
11 A 976.4284 19.0832
12 B 990.9950 46.9451
13 B 1059.5586 15.7396
14 A 1071.2547 30.5599
15 B 1125.7950 1.9978
16 A 1202.4495 0.3622
17 A 1242.1651 2.0084
18 B 1341.8903 3.5856
19 B 1429.7028 29.0676
20 A 1431.4812 4.4897
21 A 1463.0274 13.8801
22 B 1480.6211 30.1448
23 A 1497.5673 36.6875
24 B 1512.3278 19.6181
25 A 1518.1338 0.2725
26 B 3039.9011 14.2536
27 A 3040.1470 10.1809
28 B 3128.0116 0.7357
29 A 3128.1326 3.3538
30 A 3171.3341 0.1592
31 B 3171.9240 0.9931
32 A 3185.5515 1.1897
33 B 3196.6433 9.2505
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE