WebMO Job Summary
110074: CH3(+1), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
3
(1+)
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-39.4803876134 Hartree
ZPE
0.031605 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-39.445930 Hartree
Enthalpy
-39.444986 Hartree
Free Energy
-39.466183 Hartree
C
v
6.253 cal/mol-K
Entropy
44.613 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (112139)
CPU time
54.5 sec
Geometry Sequence Energies
Step
Energy
0
-39.4803465406
1
-39.4803876134
2
-39.4803876134
3
-39.4803876134
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
278.90594
9.30330075215
b
278.90594
9.30330075215
c
139.45297
4.65165037607
Partial Charges
Atom
Symbol
Charge
1
C
-0.061322
2
H
0.353774
3
H
0.353774
4
H
0.353774
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2"
1422.6275
12.8310
2
E'
1426.1338
17.8781
3
E'
1426.1346
17.8765
4
A1'
3069.3018
0.0000
5
E'
3264.3443
76.7187
6
E'
3264.3445
76.7173
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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