WebMO Job Summary
126959: C4H4O furan C2v, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
4
H
4
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-230.093737444 Hartree
ZPE
0.069629 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-230.020386 Hartree
Enthalpy
-230.019442 Hartree
Free Energy
-230.049720 Hartree
C
v
13.407 cal/mol-K
Entropy
63.725 cal/mol-K
Dipole Moment
0.7134 Debye
Server
class (127756)
CPU time
191.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-230.093737444
1
-230.093737444
2
-230.093737444
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.48245
0.31630048545
b
9.31659
0.31076799137
c
4.69939
0.15675477733
Partial Charges
Atom
Symbol
Charge
1
C
0.047978
2
C
-0.092401
3
C
-0.092401
4
C
0.047978
5
O
-0.310725
6
H
0.110234
7
H
0.089552
8
H
0.089552
9
H
0.110234
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A2
615.6681
0.0000
2
B1
621.4335
25.0735
3
A2
726.6556
0.0000
4
B1
753.1281
112.2537
5
B1
844.0766
0.1292
6
A2
869.4895
0.0000
7
A1
889.4363
16.3921
8
B2
894.9781
0.9088
9
A1
1010.2112
44.2458
10
B2
1058.3595
1.0444
11
A1
1079.3749
12.0201
12
A1
1163.4622
0.0969
13
B2
1192.2729
19.7689
14
B2
1290.3712
0.3039
15
A1
1412.4897
3.4804
16
A1
1506.9716
19.4883
17
B2
1589.5389
0.0205
18
B2
3241.0221
2.3763
19
A1
3250.9693
0.1712
20
B2
3273.7370
0.1388
21
A1
3280.0274
0.0881
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII