WebMO Job Summary
61826: C2H4O2 acetic acid syn, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method
B3LYP
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
class (62618)
CPU time
55.8 sec
Geometry Sequence Energies
Step
Energy (au)
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
Partial Charges
Atom
Symbol
Charge
1
C
-0.515310
2
C
0.555794
3
O
-0.556192
4
H
0.408385
5
O
-0.450742
6
H
0.186225
7
H
0.185920
8
H
0.185920
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
74.45 (77.5525)
0.6122
2
A'
403.04 (419.8303)
4.3870
3
A"
524.03 (545.8653)
19.5042
4
A'
558.79 (582.0687)
42.4386
5
A"
660.84 (688.3757)
110.2868
6
A'
831.73 (866.3901)
2.6325
7
A'
969.16 (1009.5411)
60.3041
8
A"
1036.71 (1079.9065)
9.1742
9
A'
1177.18 (1226.2325)
213.6828
10
A'
1309.81 (1364.3878)
27.0480
11
A'
1376.81 (1434.1802)
54.4854
12
A'
1440.95 (1500.9941)
13.8193
13
A"
1445.06 (1505.2730)
8.5892
14
A'
1783.70 (1858.0160)
286.3902
15
A'
2949.90 (3072.8121)
2.0331
16
A"
3009.13 (3134.5114)
5.5473
17
A'
3059.40 (3186.8802)
6.1617
18
A'
3538.98 (3686.4362)
40.7876
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE CAUTIOUS SELDOM ERR...CONFUCIUS