WebMO Job Summary
359522: Methyl acetate (C3H6O2), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
6
O
2
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-266.832874975 Hartree
MP2 Energy
-267.57323713435 Hartree
ZPE
0.092173 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-267.475009 Hartree
Enthalpy
-267.474065 Hartree
Free Energy
-267.510548 Hartree
C
v
19.124 cal/mol-K
Entropy
76.785 cal/mol-K
Dipole Moment
1.9574 Debye
Server
batch (369241)
CPU time
147 sec
Geometry Sequence Energies
Step
Energy
0
-266.829250591
1
-266.833314004
2
-266.833085226
3
-266.832862905
4
-266.832874975
5
-266.832874975
6
-266.832874975
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.07301
0.33599944666
b
4.18079
0.13945614336
c
3.06796
0.10233613015
Partial Charges
Atom
Symbol
Charge
1
C
-0.561823
2
C
0.773174
3
O
-0.617257
4
C
-0.182973
5
H
0.182954
6
H
0.185645
7
H
0.185645
8
O
-0.581189
9
H
0.203883
10
H
0.203883
11
H
0.208057
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
72.5907
0.5663
2
A"
154.7913
0.5097
3
A"
183.9338
7.2471
4
A'
292.0781
12.3330
5
A'
429.4661
6.0967
6
A"
607.8351
6.2565
7
A'
653.1657
7.1216
8
A'
874.8466
20.7352
9
A'
1017.2596
2.2241
10
A"
1097.0631
6.7667
11
A'
1108.5823
69.8020
12
A"
1205.7371
1.1383
13
A'
1236.7725
2.1770
14
A'
1322.0681
328.8895
15
A'
1454.5186
58.4498
16
A'
1520.4523
12.4914
17
A'
1537.0162
14.5498
18
A"
1537.8704
8.1827
19
A"
1550.1611
6.2106
20
A'
1559.7187
7.3498
21
A'
1833.1357
178.6910
22
A'
3128.8673
0.5032
23
A'
3131.1181
24.5764
24
A"
3215.5158
3.0782
25
A"
3226.8699
17.7673
26
A'
3250.9033
3.7268
27
A'
3256.7626
13.3066
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
In the race for quality, there is no finish line. -- David T. Kearns