WebMO Job Summary
33171: C8H8O3 o-vanilin Cs conformer 2, 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
C
8
H
8
O
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-535.493806891 Hartree
ZPE
0.146883 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-535.337366 Hartree
Enthalpy
-535.336422 Hartree
Free Energy
-535.381700 Hartree
C
v
36.431 cal/mol-K
Entropy
95.296 cal/mol-K
Dipole Moment
4.1734 Debye
Server
class (33608)
CPU time
4639.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-535.490713728
1
-535.493156156
2
-535.493709980
3
-535.493798211
4
-535.493805885
5
-535.493806891
6
-535.493806891
7
-535.493806891
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.00198
0.06677886473
b
0.87447
0.02916917943
c
0.61099
0.02038043265
Partial Charges
Atom
Symbol
Charge
1
C
-0.126234
2
O
-0.459600
3
C
0.423417
4
C
0.020566
5
C
-0.380496
6
C
-0.603947
7
C
0.875778
8
C
-0.121132
9
O
-0.538413
10
H
0.401865
11
C
0.213142
12
H
0.091686
13
O
-0.489602
14
H
0.091175
15
H
0.086052
16
H
0.097523
17
H
0.136580
18
H
0.145063
19
H
0.136580
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
73.8792
3.5090
2
A"
136.4571
1.3960
3
A"
163.6951
0.4299
4
A'
197.5205
2.1738
5
A"
237.7969
0.1887
6
A'
285.7012
11.6940
7
A"
294.0002
3.5950
8
A"
320.4281
0.6716
9
A'
362.3041
1.6853
10
A'
437.0215
0.3454
11
A'
516.5783
0.3206
12
A"
518.3026
0.0385
13
A'
548.1520
5.0783
14
A"
580.1542
0.3740
15
A'
654.3698
11.5768
16
A'
732.9426
54.7350
17
A"
744.1444
49.5035
18
A"
788.2445
22.5436
19
A"
807.3401
82.8782
20
A'
858.7097
15.2324
21
A"
891.6685
0.9301
22
A"
953.9056
0.4133
23
A'
973.9211
53.1771
24
A"
1026.7636
0.6322
25
A'
1100.4972
40.5051
26
A'
1120.0286
13.1944
27
A"
1170.6718
1.0212
28
A'
1193.7855
9.9593
29
A'
1212.0560
8.1303
30
A'
1242.9332
58.4094
31
A'
1283.9093
351.3716
32
A'
1316.1361
106.7227
33
A'
1365.4323
73.9736
34
A'
1415.7645
46.9465
35
A'
1427.5311
47.5032
36
A'
1473.8741
60.3833
37
A'
1492.1024
230.7038
38
A"
1494.8913
9.2762
39
A'
1503.6796
2.6667
40
A'
1515.1934
18.9561
41
A'
1616.5531
28.5929
42
A'
1655.9770
15.6681
43
A'
1699.4071
364.9925
44
A'
2945.6395
87.8165
45
A'
3004.7116
51.5245
46
A"
3061.9236
33.7809
47
A'
3135.7446
16.4664
48
A'
3166.9267
1.4303
49
A'
3186.9030
11.5846
50
A'
3204.3078
5.4342
51
A'
3363.4005
276.7439
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521