WebMO Job Summary
385715: C2H3N acetoisonitrile, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
3
N
Symmetry
C3V
Basis
6-311+G(2d,p)
RB3LYP Energy
-132.760931518 Hartree
ZPE
0.044911 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-132.712138 Hartree
Enthalpy
-132.711194 Hartree
Free Energy
-132.739225 Hartree
C
v
10.628 cal/mol-K
Entropy
58.996 cal/mol-K
Dipole Moment
3.9319 Debye
Server
class (387298)
CPU time
223 sec
Geometry Sequence Energies
Step
Energy (au)
0
-132.759614003
1
-132.760891531
2
-132.760929046
3
-132.760931518
4
-132.760931518
5
-132.760931518
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
158.75012
5.29533401404
b
10.08918
0.33653881980
c
10.08918
0.33653881980
Partial Charges
Atom
Symbol
Charge
1
C
-0.223013
2
N
0.124478
3
C
-0.345554
4
H
0.148030
5
H
0.148030
6
H
0.148030
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
E
259.2493
0.4153
2
E
259.2498
0.4153
3
A1
945.6240
13.8742
4
E
1147.0988
0.0666
5
E
1147.0990
0.0666
6
A1
1454.4044
4.2427
7
E
1491.4954
11.9377
8
E
1491.4955
11.9379
9
A1
2231.2186
137.4622
10
A1
3048.6029
16.3100
11
E
3118.9905
4.8954
12
E
3118.9906
4.8954
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN