WebMO Job Summary
556431: C4H7Br E 1-bromo-2-butene in acetonitrile, 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 SCRF=(PCM,Solvent=Acetonitrile) Geom=Connectivity
Stoichiometry
C
4
H
7
Br
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-2728.33576369 Hartree
ZPE
0.099443 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2728.229856 Hartree
Enthalpy
-2728.228912 Hartree
Free Energy
-2728.267869 Hartree
C
v
21.331 cal/mol-K
Entropy
81.992 cal/mol-K
Dipole Moment
3.4882 Debye
Server
batch (569494)
CPU time
1667.1 sec
Geometry Sequence Energies
Step
Energy
0
-2728.33163252
1
-2728.33262610
2
-2728.33376770
3
-2728.33535386
4
-2728.33563826
5
-2728.33575128
6
-2728.33576159
7
-2728.33576340
8
-2728.33576369
9
-2728.33576369
10
-2728.33576369
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.14103
0.40498116867
b
1.02946
0.03433908934
c
0.99103
0.03305720253
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
82.7814
0.4950
2
A
146.9434
4.4225
3
A
212.6595
1.8733
4
A
276.2583
5.7747
5
A
292.2778
13.6085
6
A
487.7699
4.0051
7
A
552.2601
119.5096
8
A
799.1723
12.5764
9
A
863.0643
3.5618
10
A
942.7532
23.9296
11
A
1006.4904
42.8743
12
A
1077.5447
1.1134
13
A
1101.7907
1.8693
14
A
1106.5529
8.3208
15
A
1202.1813
10.0822
16
A
1231.1170
122.1446
17
A
1341.5874
0.3347
18
A
1354.3698
1.8426
19
A
1433.9523
2.2080
20
A
1496.5608
10.3914
21
A
1499.3685
3.3394
22
A
1508.2904
20.7102
23
A
1735.8848
45.7897
24
A
3036.3049
34.8763
25
A
3083.7961
27.0212
26
A
3123.4023
14.6334
27
A
3133.2499
11.3936
28
A
3148.6540
35.9623
29
A
3167.2399
22.1037
30
A
3206.3035
7.6151
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950