WebMO Job Summary
200962: C7H6O benzaldehyde Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
6
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-345.573455666 Hartree
ZPE
0.110230 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-345.456942 Hartree
Enthalpy
-345.455998 Hartree
Free Energy
-345.493738 Hartree
C
v
23.812 cal/mol-K
Entropy
79.430 cal/mol-K
Dipole Moment
3.3038 Debye
Server
batch (203351)
CPU time
467.2 sec
Geometry Sequence Energies
Step
Energy
0
-345.561540441
1
-345.573024921
2
-345.573441452
3
-345.573455666
4
-345.573455666
5
-345.573455666
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.22999
0.17445368822
b
1.55998
0.05203533172
c
1.20158
0.04008039455
Partial Charges
Atom
Symbol
Charge
1
C
-0.118547
2
C
-0.130484
3
C
-0.155941
4
C
0.095588
5
C
-0.177194
6
C
-0.132114
7
H
0.140362
8
H
0.141000
9
C
0.193608
10
O
-0.406142
11
H
0.102123
12
H
0.164310
13
H
0.142032
14
H
0.141399
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
125.8649
4.1841
2
A'
222.1231
7.6005
3
A"
240.7327
6.3889
4
A"
420.1463
0.1371
5
A'
443.2856
0.1711
6
A"
467.4772
3.5426
7
A'
630.5558
0.3699
8
A'
662.5883
23.4665
9
A"
704.1329
17.4029
10
A"
765.2759
42.2130
11
A'
842.8459
30.3826
12
A"
869.0672
0.0309
13
A"
940.9110
1.6623
14
A"
984.1235
0.1239
15
A"
1008.3404
0.0248
16
A'
1018.3901
0.5156
17
A"
1036.8492
0.1662
18
A'
1051.4318
1.2728
19
A'
1110.5112
3.8997
20
A'
1194.2375
3.4800
21
A'
1199.3087
23.2114
22
A'
1235.4222
55.3416
23
A'
1347.6502
17.2998
24
A'
1370.5228
4.5848
25
A'
1441.6162
8.5537
26
A'
1502.7399
11.8137
27
A'
1539.8373
0.6813
28
A'
1641.9090
12.2743
29
A'
1660.0780
27.6331
30
A'
1800.5200
229.9006
31
A'
2905.7915
136.5877
32
A'
3178.7736
5.5634
33
A'
3189.2948
1.7436
34
A'
3200.9326
19.6825
35
A'
3211.2120
19.4225
36
A'
3220.7496
7.2246
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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