WebMO Job Summary
610717: C4H4O2, 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
D2H
Basis
6-31G(d)
RB3LYP Energy
-305.234447777 Hartree
ZPE
0.071162 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-305.157808 Hartree
Enthalpy
-305.156864 Hartree
Free Energy
-305.191038 Hartree
C
v
19.357 cal/mol-K
Entropy
71.925 cal/mol-K
Dipole Moment
0.0000 Debye
Server
default (2770252)
CPU time
106.3 sec
Geometry Sequence Energies
Step
Energy
0
-305.230467520
1
-305.234134276
2
-305.234427591
3
-305.234447777
4
-305.234447777
5
-305.234447777
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.99035
0.36659861537
b
2.60091
0.08675701908
c
2.16047
0.07206552208
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1U
78.0781
20.0171
2
B2U
372.1734
10.2798
3
B1U
405.9325
0.0424
4
B2G
422.9856
0.0000
5
B3G
504.3114
0.0000
6
B1G
535.6358
0.0000
7
AG
625.8386
0.0000
8
B3U
721.9154
0.3101
9
AU
890.2195
0.0000
10
AG
919.8967
0.0000
11
B1G
939.8197
0.0000
12
B1U
1055.8561
4.6519
13
B1G
1172.0824
0.0000
14
B2U
1175.6344
180.4891
15
B2G
1181.4206
0.0000
16
B3U
1211.8361
6.2925
17
B2U
1412.2098
49.9139
18
AG
1427.5555
0.0000
19
B3U
1863.3449
510.6250
20
AG
1946.8537
0.0000
21
B2U
3066.1953
1.2453
22
AG
3070.8532
0.0000
23
B1U
3116.9117
0.9120
24
B3G
3118.8387
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB