WebMO Job Summary
127942: C4H4O furan C2v (MP2), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
MP2
Stoichiometry
C
4
H
4
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RHF Energy
-228.688939259 Hartree
MP2 Energy
-229.48127956428 Hartree
ZPE
0.069558 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-229.407958 Hartree
Enthalpy
-229.407014 Hartree
Free Energy
-229.437356 Hartree
C
v
13.629 cal/mol-K
Entropy
63.861 cal/mol-K
Dipole Moment
0.8335 Debye
Server
class (128739)
CPU time
503.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-228.690271047
1
-228.689014452
2
-228.688911393
3
-228.688939259
4
-228.688939259
5
-228.688939259
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.48323
0.31632650345
b
9.21892
0.30751007085
c
4.67460
0.15592787194
Partial Charges
Atom
Symbol
Charge
1
C
-0.112753
2
H
0.106799
3
C
0.095019
4
H
0.130649
5
O
-0.439428
6
C
0.095019
7
C
-0.112753
8
H
0.106799
9
H
0.130649
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A2
607.0102
0.0000
2
B1
626.3717
20.6851
3
A2
692.4992
0.0000
4
B1
747.7128
119.9818
5
B1
803.7679
0.0806
6
A2
810.4417
0.0000
7
A1
880.7177
14.2690
8
B2
888.8807
0.4972
9
A1
1015.3822
41.6556
10
B2
1061.8871
1.3774
11
A1
1096.2460
9.0100
12
A1
1158.6776
0.0305
13
B2
1226.9931
29.1202
14
B2
1290.1889
1.2223
15
A1
1412.4373
5.6441
16
A1
1496.5389
17.8093
17
B2
1565.2601
0.1673
18
B2
3268.6119
1.2520
19
A1
3278.6892
0.1672
20
B2
3298.7790
0.0008
21
A1
3305.2941
0.0833
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG.