WebMO Job Summary
375267: Acetoisonitrile (CH3NC), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
3
N
Symmetry
C3V
Basis
6-31G(d)
RHF Energy
-131.891204658 Hartree
MP2 Energy
-132.29289238009 Hartree
ZPE
0.046161 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-132.242899 Hartree
Enthalpy
-132.241954 Hartree
Free Energy
-132.269905 Hartree
C
v
10.452 cal/mol-K
Entropy
58.826 cal/mol-K
Dipole Moment
3.3789 Debye
Server
batch (386036)
CPU time
22.4 sec
Geometry Sequence Energies
Step
Energy
0
-131.885935587
1
-131.890794875
2
-131.891154918
3
-131.891204658
4
-131.891204658
5
-131.891204658
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
157.89210
5.26671354754
b
9.91236
0.33064073947
c
9.91236
0.33064073947
Partial Charges
Atom
Symbol
Charge
1
C
-0.291420
2
N
-0.434275
3
C
0.098548
4
H
0.209049
5
H
0.209049
6
H
0.209049
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
272.6616
0.5806
2
E
272.6616
0.5806
3
A1
977.8807
19.9421
4
E
1180.2258
0.1052
5
E
1180.2258
0.1052
6
A1
1508.4532
3.4544
7
E
1551.1873
9.6498
8
E
1551.1873
9.6498
9
A1
2175.8218
68.2183
10
A1
3130.3019
13.3435
11
E
3230.8730
4.3464
12
E
3230.8730
4.3464
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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