WebMO Job Summary
556610: C4H4O2 diketene, 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
Stoichiometry
C
4
H
4
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-305.237821186 Hartree
ZPE
0.072944 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-305.159726 Hartree
Enthalpy
-305.158782 Hartree
Free Energy
-305.193328 Hartree
C
v
18.484 cal/mol-K
Entropy
72.709 cal/mol-K
Dipole Moment
3.4707 Debye
Server
batch (569673)
CPU time
756.2 sec
Geometry Sequence Energies
Step
Energy
0
-305.213818074
1
-305.234985697
2
-305.237502806
3
-305.237659068
4
-305.237702785
5
-305.237812484
6
-305.237819503
7
-305.237821186
8
-305.237821186
9
-305.237821186
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.14468
0.40510291957
b
2.76483
0.09222480173
c
2.28497
0.07621839506
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
136.9226
0.9820
2
A
317.6208
0.7966
3
A
461.0487
4.0626
4
A
513.2453
3.5567
5
A
525.9377
2.9923
6
A
677.6311
0.8182
7
A
738.2187
0.0004
8
A
821.8663
18.0788
9
A
859.3687
55.5585
10
A
909.1267
146.9976
11
A
994.9131
4.1501
12
A
995.9699
5.3025
13
A
1038.0741
152.1205
14
A
1122.7773
0.7098
15
A
1223.0499
0.3245
16
A
1279.6586
89.5097
17
A
1442.9061
3.5001
18
A
1474.9507
9.6346
19
A
1787.5342
260.9960
20
A
1978.1882
352.7214
21
A
3096.9201
2.4791
22
A
3147.8599
1.2079
23
A
3194.2201
0.1894
24
A
3280.8503
1.4602
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON