WebMO Job Summary
375264: Acetonitrile (CH3CN), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-131.922237311 Hartree
MP2 Energy
-132.33824487317 Hartree
ZPE
0.045979 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-132.288608 Hartree
Enthalpy
-132.287663 Hartree
Free Energy
-132.315317 Hartree
C
v
10.332 cal/mol-K
Entropy
58.203 cal/mol-K
Dipole Moment
4.1293 Debye
Server
batch (386033)
CPU time
20.9 sec
Geometry Sequence Energies
Step
Energy
0
-131.924186850
1
-131.922658820
2
-131.922237311
3
-131.922237311
4
-131.922237311
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
158.95337
5.30211370427
b
9.03958
0.30152793237
c
9.03958
0.30152793237
Partial Charges
Atom
Symbol
Charge
1
C
-0.534508
2
C
0.311236
3
N
-0.464992
4
H
0.229422
5
H
0.229422
6
H
0.229422
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
353.4115
0.5155
2
E
353.4115
0.5155
3
A1
944.0208
1.7545
4
E
1092.9867
2.5192
5
E
1092.9867
2.5192
6
A1
1470.3441
3.3320
7
E
1538.1190
10.8949
8
E
1538.1190
10.8949
9
A1
2231.2036
0.1573
10
A1
3125.9027
2.2268
11
E
3220.8747
0.7828
12
E
3220.8747
0.7828
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET