WebMO Job Summary
110072: CH3(-1) opt, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
3
(1-)
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-39.7902952139 Hartree
ZPE
0.027890 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-39.759541 Hartree
Enthalpy
-39.758597 Hartree
Free Energy
-39.780559 Hartree
C
v
6.363 cal/mol-K
Entropy
46.222 cal/mol-K
Dipole Moment
1.7952 Debye
Server
batch (112137)
CPU time
77.3 sec
Geometry Sequence Energies
Step
Energy
0
-39.7849354822
1
-39.7889901543
2
-39.7902766920
3
-39.7902952139
4
-39.7902952139
5
-39.7902952139
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
230.57845
7.69126920464
b
230.57845
7.69126920464
c
166.56471
5.55600067831
Partial Charges
Atom
Symbol
Charge
1
C
-0.768699
2
H
-0.077100
3
H
-0.077100
4
H
-0.077100
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1123.9816
6.5999
2
E
1520.9688
17.1748
3
E
1520.9694
17.1759
4
A1
2666.3229
198.3369
5
E
2704.9799
540.9055
6
E
2704.9805
540.8972
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953