WebMO Job Summary
385848: CHF3 fluoroform, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CHF
3
Symmetry
C3V
Basis
6-311+G(2d,p)
RB3LYP Energy
-338.356511463 Hartree
ZPE
0.024879 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-338.328142 Hartree
Enthalpy
-338.327198 Hartree
Free Energy
-338.356732 Hartree
C
v
10.353 cal/mol-K
Entropy
62.159 cal/mol-K
Dipole Moment
1.6806 Debye
Server
class (387431)
CPU time
262.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-338.312473200
1
-338.348474875
2
-338.356207622
3
-338.356422615
4
-338.356510808
5
-338.356511463
6
-338.356511463
7
-338.356511463
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.23704
0.34147089851
b
10.23704
0.34147089851
c
5.61271
0.18721985328
Partial Charges
Atom
Symbol
Charge
1
C
0.720044
2
F
-0.288817
3
F
-0.288817
4
F
-0.288817
5
H
0.146408
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
E
496.3559
1.9210
2
E
496.3565
1.9211
3
A1
685.6508
12.5695
4
?A
1120.4238
317.3201
5
?A
1120.4293
317.3167
6
?A
1122.5088
98.0931
7
E
1373.6596
38.7954
8
E
1373.6607
38.7969
9
A1
3131.6902
24.8732
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS.