WebMO Job Summary
199163: C3H6O2 methyl formate, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
3
H
6
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-268.481276386 Hartree
ZPE
0.089218 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-268.385853 Hartree
Enthalpy
-268.384909 Hartree
Free Energy
-268.422007 Hartree
C
v
19.508 cal/mol-K
Entropy
78.080 cal/mol-K
Dipole Moment
1.9051 Debye
Server
class (200231)
CPU time
485.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-268.477775526
1
-268.481135904
2
-268.481255284
3
-268.481275091
4
-268.481276386
5
-268.481276386
6
-268.481276386
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.24806
0.34183848614
b
4.14650
0.13831235207
c
3.06477
0.10222972320
Partial Charges
Atom
Symbol
Charge
1
C
-0.464810
2
C
0.572828
3
O
-0.465094
4
O
-0.373222
5
C
-0.106896
6
H
0.129118
7
H
0.139447
8
H
0.139447
9
H
0.141384
10
H
0.146413
11
H
0.141384
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
49.5753
0.1292
2
A"
129.5568
0.3979
3
A"
179.1824
7.2460
4
A'
282.7540
12.7333
5
A'
424.8505
5.5905
6
A"
612.3860
5.3372
7
A'
642.0157
4.6508
8
A'
852.0727
22.7507
9
A'
982.7348
1.6047
10
A'
1067.2240
83.8428
11
A"
1070.1879
6.4969
12
A"
1172.3686
1.1344
13
A'
1208.5653
0.9247
14
A'
1261.5098
336.6310
15
A'
1400.9255
39.4084
16
A'
1470.0289
11.0139
17
A'
1473.5118
21.3724
18
A"
1478.4505
6.5859
19
A"
1483.5800
11.2731
20
A'
1497.5295
9.7725
21
A'
1788.2603
276.2761
22
A'
3049.4836
1.1252
23
A'
3051.0078
29.9999
24
A"
3106.8019
4.7486
25
A"
3121.2391
17.8793
26
A'
3152.1686
11.4248
27
A'
3154.0518
7.6255
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn