WebMO Job Summary
556904: C2H4O2 acetic acid, 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
2
H
4
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-229.081786793 Hartree
ZPE
0.062056 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.015185 Hartree
Enthalpy
-229.014241 Hartree
Free Energy
-229.046870 Hartree
C
v
14.206 cal/mol-K
Entropy
68.674 cal/mol-K
Dipole Moment
1.5786 Debye
Server
batch (569967)
CPU time
264.1 sec
Geometry Sequence Energies
Step
Energy
0
-229.045204750
1
-229.076835983
2
-229.081626734
3
-229.081770188
4
-229.081786347
5
-229.081786793
6
-229.081786793
7
-229.081786793
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.27754
0.37617824262
b
9.40866
0.31383911599
c
5.29797
0.17672125694
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
77.5525
0.6122
2
A'
419.8303
4.3870
3
A"
545.8653
19.5042
4
A'
582.0687
42.4386
5
A"
688.3757
110.2868
6
A'
866.3901
2.6325
7
A'
1009.5411
60.3041
8
A"
1079.9065
9.1742
9
A'
1226.2325
213.6828
10
A'
1364.3878
27.0480
11
A'
1434.1802
54.4854
12
A'
1500.9941
13.8193
13
A"
1505.2730
8.5892
14
A'
1858.0160
286.3902
15
A'
3072.8121
2.0331
16
A"
3134.5114
5.5473
17
A'
3186.8802
6.1617
18
A'
3686.4362
40.7876
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE