WebMO Job Summary
254417: C2H3N, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
3
N
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-132.754928467 Hartree
ZPE
0.045642 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-132.705692 Hartree
Enthalpy
-132.704748 Hartree
Free Energy
-132.732265 Hartree
C
v
10.255 cal/mol-K
Entropy
57.915 cal/mol-K
Dipole Moment
3.8135 Debye
Server
batch (259764)
CPU time
94 sec
Geometry Sequence Energies
Step
Energy
0
-132.750372030
1
-132.754767139
2
-132.754921099
3
-132.754928467
4
-132.754928467
5
-132.754928467
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
158.65930
5.29230458493
b
9.15769
0.30546765790
c
9.15769
0.30546765790
Partial Charges
Atom
Symbol
Charge
1
C
-0.520529
2
C
0.351246
3
N
-0.456303
4
H
0.208529
5
H
0.208529
6
H
0.208529
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
387.3801
0.5570
2
E
387.3803
0.5570
3
A1
935.4352
1.8842
4
E
1076.8315
3.3245
5
E
1076.8326
3.3248
6
A1
1439.2909
2.3451
7
E
1501.5115
10.1147
8
E
1501.5116
10.1154
9
A1
2379.8715
7.3535
10
A1
3067.3674
3.2085
11
E
3140.6596
1.9827
12
E
3140.6597
1.9819
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST.