WebMO Job Summary
378675: Acetonitrile (CH3CN) Transition State, TS Opt + Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry
C
2
H
3
N
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-131.819681573 Hartree
MP2 Energy
-132.22493434932 Hartree
ZPE
0.043811 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-132.177573 Hartree
Enthalpy
-132.176629 Hartree
Free Energy
-132.205476 Hartree
C
v
9.560 cal/mol-K
Entropy
60.713 cal/mol-K
Dipole Moment
2.7184 Debye
Server
batch (389578)
CPU time
37 sec
Geometry Sequence Energies
Step
Energy
0
-131.819680210
1
-131.813987702
2
-131.806771502
3
-131.810695173
4
-131.812889030
5
-131.814310513
6
-131.819196332
7
-131.819916152
8
-131.819681573
9
-131.819681573
10
-131.819681573
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
40.60510
1.35444034419
b
15.78855
0.52664933952
c
12.28530
0.40979349787
Partial Charges
Atom
Symbol
Charge
1
C
-0.487877
2
C
0.089389
3
N
-0.315955
4
H
0.244890
5
H
0.234776
6
H
0.234776
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
-442.8202
9.5112
2
A"
230.9861
0.5147
3
A'
670.4963
36.6616
4
A"
1033.9726
1.8149
5
A'
1052.5412
4.1883
6
A'
1388.9369
4.5710
7
A'
1526.4835
11.9722
8
A"
1543.9718
9.0665
9
A'
2022.5643
1.2686
10
A'
3166.4477
3.8737
11
A'
3275.1423
0.0899
12
A"
3319.1519
0.0004
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905