WebMO Job Summary
61828: C2H4O2 acetic acid anti, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-229.071912983 Hartree
ZPE
0.061720 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.005623 Hartree
Enthalpy
-229.004679 Hartree
Free Energy
-229.037116 Hartree
C
v
14.534 cal/mol-K
Entropy
68.270 cal/mol-K
Dipole Moment
4.2976 Debye
Server
class (62620)
CPU time
47 sec
Geometry Sequence Energies
Step
Energy (au)
0
-229.070059853
1
-229.071808556
2
-229.071912054
3
-229.071912983
4
-229.071912983
5
-229.071912983
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.92598
0.36445146329
b
9.53498
0.31805269764
c
5.25945
0.17543636805
Partial Charges
Atom
Symbol
Charge
1
C
-0.566619
2
C
0.584839
3
O
-0.555192
4
H
0.407328
5
O
-0.424499
6
H
0.199831
7
H
0.177156
8
H
0.177156
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
107.08 (111.5426)
0.1384
2
A'
411.23 (428.3677)
3.7210
3
A"
450.66 (469.4327)
107.3525
4
A'
570.58 (594.3558)
6.7438
5
A"
575.21 (599.1773)
3.6616
6
A'
827.40 (861.8799)
21.8788
7
A'
958.71 (998.6582)
8.1570
8
A"
1028.12 (1070.9556)
6.1502
9
A'
1174.36 (1223.2892)
3.2716
10
A'
1268.38 (1321.2282)
392.1385
11
A'
1363.75 (1420.5701)
48.6210
12
A'
1442.75 (1502.8594)
4.4106
13
A"
1454.75 (1515.3619)
9.3217
14
A'
1816.71 (1892.4082)
246.4460
15
A'
2931.68 (3053.8351)
4.6074
16
A"
2988.35 (3112.8687)
10.0114
17
A'
3055.64 (3182.9629)
4.2490
18
A'
3583.06 (3732.3583)
27.9141
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78