WebMO Job Summary
485833: CH3F, 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
F
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-139.733915912 Hartree
ZPE
0.039507 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-139.691504 Hartree
Enthalpy
-139.690560 Hartree
Free Energy
-139.715831 Hartree
C
v
6.858 cal/mol-K
Entropy
53.188 cal/mol-K
Dipole Moment
1.7153 Debye
Server
batch (498864)
CPU time
23.2 sec
Geometry Sequence Energies
Step
Energy
0
-139.727663417
1
-139.733419733
2
-139.733902991
3
-139.733915912
4
-139.733915912
5
-139.733915912
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
156.71899
5.22758280997
b
25.57482
0.85308416932
c
25.57482
0.85308416932
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1091.3301
91.7666
2
E
1204.7330
0.7414
3
E
1204.7335
0.7415
4
E
1523.4458
1.4324
5
E
1523.4465
1.4318
6
A1
1531.6319
9.1463
7
A1
3038.3324
32.0250
8
E
3112.0270
52.7165
9
E
3112.0272
52.7231
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774