WebMO Job Summary
483225: C4H8O2, 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
8
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-307.710343732 Hartree
ZPE
0.119539 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-307.583771 Hartree
Enthalpy
-307.582827 Hartree
Free Energy
-307.622478 Hartree
C
v
23.825 cal/mol-K
Entropy
83.453 cal/mol-K
Dipole Moment
1.3955 Debye
Server
batch (495601)
CPU time
379 sec
Geometry Sequence Energies
Step
Energy
0
-307.672881003
1
-307.704598525
2
-307.709999866
3
-307.710320626
4
-307.710343251
5
-307.710343732
6
-307.710343732
7
-307.710343732
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.97644
0.29942180867
b
1.81871
0.06066563556
c
1.55567
0.05189156560
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
41.4159
0.0403
2
A"
98.1776
0.1483
3
A'
178.5938
2.0556
4
A"
246.4781
0.0644
5
A'
344.0861
3.4439
6
A'
448.2138
13.6965
7
A"
523.8304
20.1870
8
A'
633.3109
31.5603
9
A"
677.5411
93.0522
10
A"
757.4523
18.9104
11
A'
870.4337
9.8466
12
A"
895.7816
1.9770
13
A'
937.4775
6.0172
14
A'
1057.7911
4.6886
15
A'
1122.2696
67.4608
16
A"
1137.7655
1.9488
17
A'
1179.6164
217.1833
18
A"
1266.2136
0.0854
19
A'
1305.9214
3.9517
20
A"
1338.9896
0.0126
21
A'
1375.7776
20.0430
22
A'
1438.8287
51.4617
23
A'
1444.1057
2.2616
24
A'
1490.7860
11.9999
25
A'
1519.4878
2.8641
26
A"
1530.5434
6.3668
27
A'
1538.1627
4.8405
28
A'
1847.0774
250.6271
29
A'
3041.3727
19.0078
30
A'
3044.1331
13.3671
31
A'
3063.1573
23.7626
32
A"
3070.1340
3.2339
33
A"
3090.6471
0.0005
34
A"
3113.8112
64.5061
35
A'
3117.0920
37.2823
36
A'
3685.0913
40.6953
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980)