WebMO Job Summary
261948: C8H7OBr 3'-bromoacetophenone, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
8
H
7
BrO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-2958.54980374 Hartree
ZPE
0.127077 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2958.413406 Hartree
Enthalpy
-2958.412462 Hartree
Free Energy
-2958.458963 Hartree
C
v
33.978 cal/mol-K
Entropy
97.868 cal/mol-K
Dipole Moment
1.3647 Debye
Server
class (262893)
CPU time
6335.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2957.25677426
1
-2957.74830317
2
-2958.22487027
3
-2958.40460191
4
-2958.48233121
5
-2958.52565989
6
-2958.54184078
7
-2958.53321760
8
-2958.54878434
9
-2958.54946557
10
-2958.54972344
11
-2958.54979963
12
-2958.54980374
13
-2958.54980374
14
-2958.54980374
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.95479
0.06520477577
b
0.47651
0.01589466270
c
0.38403
0.01280986195
Partial Charges
Atom
Symbol
Charge
1
C
-0.499382
2
C
0.343753
3
C
0.931796
4
C
0.024399
5
C
-0.186177
6
C
-0.409310
7
C
0.338182
8
C
-0.950705
9
H
0.127621
10
Br
-0.055457
11
H
0.120896
12
H
0.097563
13
H
0.131113
14
O
-0.454423
15
H
0.153489
16
H
0.143321
17
H
0.143321
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
45.6251
6.2964
2
A'
133.3400
2.6580
3
A"
135.0467
0.0170
4
A"
155.9108
0.0373
5
A"
184.4258
0.3937
6
A'
279.5579
3.9033
7
A'
302.1788
3.0891
8
A'
366.5684
0.6725
9
A"
428.3738
0.5640
10
A"
471.9028
4.1669
11
A'
478.2885
0.7884
12
A'
603.6905
27.3891
13
A"
619.2874
0.5914
14
A'
672.0835
13.9251
15
A"
698.3854
21.5338
16
A'
787.0597
19.2595
17
A"
810.8223
30.7435
18
A"
910.1714
7.7745
19
A"
946.8541
0.4270
20
A'
958.6998
32.5787
21
A"
1004.5649
0.5905
22
A'
1017.5987
5.3409
23
A"
1048.9819
0.6606
24
A'
1084.8840
30.8548
25
A'
1101.1383
0.7401
26
A'
1120.4067
10.3719
27
A'
1191.5747
4.3912
28
A'
1261.2503
221.2706
29
A'
1311.1497
24.4264
30
A'
1339.8483
0.8376
31
A'
1389.0369
39.1743
32
A'
1441.8700
21.2086
33
A'
1470.7078
13.5311
34
A"
1480.1132
11.3910
35
A'
1507.0662
8.3100
36
A'
1599.8999
56.3812
37
A'
1624.8555
5.4484
38
A'
1744.5395
209.9047
39
A'
3033.3975
2.4916
40
A"
3088.4024
5.6463
41
A'
3141.8388
10.1449
42
A'
3175.4155
5.9114
43
A'
3199.7434
0.2463
44
A'
3204.2304
4.1611
45
A'
3209.3723
0.0032
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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