WebMO Job Summary
556611: C4H4O2 diketene isomer, 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
4
H
4
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-305.219096741 Hartree
ZPE
0.073442 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-305.140485 Hartree
Enthalpy
-305.139540 Hartree
Free Energy
-305.174134 Hartree
C
v
18.680 cal/mol-K
Entropy
72.809 cal/mol-K
Dipole Moment
4.3360 Debye
Server
batch (569674)
CPU time
420 sec
Geometry Sequence Energies
Step
Energy
0
-305.204042832
1
-305.217782086
2
-305.218981237
3
-305.219089976
4
-305.219096741
5
-305.219096741
6
-305.219096741
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.21810
0.40755194715
b
2.53621
0.08459885939
c
2.12886
0.07101112597
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
145.2479
1.7004
2
A'
344.0514
9.2378
3
A"
481.3051
66.5398
4
A'
512.6377
7.7004
5
A"
539.8350
43.0610
6
A"
586.3067
25.2899
7
A'
626.1824
0.7362
8
A'
751.9531
0.8846
9
A"
828.2486
53.8068
10
A'
1009.1356
11.4228
11
A'
1024.1983
38.0372
12
A"
1025.9440
0.2430
13
A"
1102.1216
0.4832
14
A'
1175.2292
102.6817
15
A'
1214.9764
117.9601
16
A'
1232.0526
27.2469
17
A'
1454.6123
18.0597
18
A'
1500.0259
6.7880
19
A'
1664.8365
485.9199
20
A'
1879.7776
276.9124
21
A'
3069.6168
17.4004
22
A"
3119.8176
14.4816
23
A'
3240.4331
3.5535
24
A'
3708.8816
59.1490
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger