WebMO Job Summary
236692: CH3Cl chloromethane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CH
3
Cl
Symmetry
C3V
Basis
6-311+G(2d,p)
RB3LYP Energy
-500.1545939 Hartree
ZPE
0.037601 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-500.113964 Hartree
Enthalpy
-500.113020 Hartree
Free Energy
-500.139632 Hartree
C
v
7.756 cal/mol-K
Entropy
56.010 cal/mol-K
Dipole Moment
2.0157 Debye
Server
class (237617)
CPU time
32.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-500.153820172
1
-500.154439123
2
-500.154593900
3
-500.154593900
4
-500.154593900
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
156.91998
5.23428711472
b
13.03260
0.43472074271
c
13.03260
0.43472074271
Partial Charges
Atom
Symbol
Charge
1
C
-0.398833
2
Cl
-0.045506
3
H
0.148113
4
H
0.148113
5
H
0.148113
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
705.9169
28.4031
2
E
1025.0429
3.4215
3
E
1025.0430
3.4213
4
A1
1376.0930
13.2112
5
E
1481.5056
6.2575
6
E
1481.5056
6.2573
7
A1
3072.1032
22.3586
8
E
3168.9271
4.1545
9
E
3168.9271
4.1547
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI