WebMO Job Summary
385750: H2F2 HF dimer Cs, 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
F
2
H
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-200.974204397 Hartree
ZPE
0.021479 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-200.948327 Hartree
Enthalpy
-200.947383 Hartree
Free Energy
-200.977087 Hartree
C
v
12.038 cal/mol-K
Entropy
62.518 cal/mol-K
Dipole Moment
3.4505 Debye
Server
class (387333)
CPU time
73.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-200.974204397
1
-200.974204397
2
-200.974204397
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
696.80500
23.24291293545
b
6.80624
0.22703172873
c
6.74040
0.22483554273
Partial Charges
Atom
Symbol
Charge
1
H
0.301293
2
F
-0.328510
3
F
-0.325387
4
H
0.352604
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
161.1898
21.1261
2
A'
224.5816
165.8757
3
A"
460.3100
238.9091
4
A'
594.1453
192.4148
5
A'
3939.9275
489.0085
6
A'
4048.1577
146.8748
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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