WebMO Job Summary
726589: C4H9Br 1-bromo-2-methylpropane (Cs) (64.2), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
9
Br
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-2732.04970029 Hartree
ZPE
0.122015 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2731.920956 Hartree
Enthalpy
-2731.920012 Hartree
Free Energy
-2731.959101 Hartree
C
v
23.286 cal/mol-K
Entropy
82.269 cal/mol-K
Dipole Moment
2.3328 Debye
Server
batch (740879)
CPU time
1536.5 sec
Geometry Sequence Energies
Step
Energy
0
-2732.04970029
1
-2732.04970029
2
-2732.04970029
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.56907
0.18576417956
b
1.62100
0.05407073983
c
1.51206
0.05043689258
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
103.9410
0.3390
2
A'
169.2091
1.0017
3
A"
218.9459
0.0111
4
A'
239.4080
0.0456
5
A"
363.2102
0.1358
6
A'
370.3345
0.7475
7
A'
457.5953
6.3609
8
A'
611.7466
19.7477
9
A'
791.5672
9.5572
10
A"
859.3454
2.5133
11
A"
940.1665
0.4363
12
A'
971.0866
6.5582
13
A"
971.5565
0.0014
14
A"
1072.3228
1.9829
15
A'
1086.0432
0.0395
16
A'
1211.3490
1.0156
17
A"
1223.9993
0.5171
18
A'
1260.6473
33.7647
19
A'
1353.3545
28.8678
20
A"
1353.6935
0.7780
21
A"
1406.4058
8.9432
22
A'
1424.0425
10.0986
23
A'
1475.0680
3.4274
24
A"
1487.4490
0.7489
25
A"
1494.8052
0.7767
26
A'
1506.8481
14.9391
27
A'
1511.6677
9.2977
28
A'
2964.0907
17.2977
29
A"
3024.9630
35.7546
30
A'
3028.9391
9.8326
31
A"
3084.3526
13.7549
32
A'
3086.6205
33.5429
33
A'
3090.5808
21.0887
34
A"
3094.0500
2.9282
35
A'
3098.3831
40.1012
36
A"
3150.6844
4.9764
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Not by the face shall a man be known, but by the mask. -- Karen Blixen