WebMO Job Summary
533249: C4H8Br(+1) R,R-bromonium of trans-2-butene, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
8
Br(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
-2728.573421 Hartree
C
v
22.826 cal/mol-K
Entropy
79.209 cal/mol-K
Dipole Moment
3.5761 Debye
Server
batch (546302)
CPU time
771.8 sec
Geometry Sequence Energies
Step
Energy
0
-2728.59317494
1
-2728.62126699
2
-2728.63961438
3
-2728.65071066
4
-2728.65263620
5
-2728.65387051
6
-2728.65412923
7
-2728.65416589
8
-2728.65417013
9
-2728.65417075
10
-2728.65417075
11
-2728.65417075
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.45923
0.11538749250
b
2.94846
0.09835003921
c
1.72291
0.05747009153
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
201.5285
5.6707
2
B
216.4044
15.6141
3
A
228.6900
0.0310
4
B
233.2849
5.7259
5
B
293.0134
0.1389
6
A
419.6786
34.9179
7
B
434.1986
35.1789
8
A
470.8624
6.4727
9
A
850.0101
5.0687
10
B
922.9517
15.9683
11
A
976.4173
19.0843
12
B
990.9851
46.9505
13
B
1059.5511
15.7430
14
A
1071.2438
30.5631
15
B
1125.7948
1.9957
16
A
1202.4482
0.3619
17
A
1242.1494
2.0092
18
B
1341.8833
3.5865
19
B
1429.6991
29.0688
20
A
1431.4768
4.4883
21
A
1463.0198
13.8846
22
B
1480.6148
30.1455
23
A
1497.5604
36.6876
24
B
1512.3276
19.6182
25
A
1518.1282
0.2706
26
B
3039.9227
14.2547
27
A
3040.1686
10.1813
28
B
3128.0324
0.7355
29
A
3128.1532
3.3544
30
A
3171.3552
0.1587
31
B
3171.9437
0.9929
32
A
3185.5811
1.1902
33
B
3196.6740
9.2513
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON