WebMO Job Summary
456301: ClF5, 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
ClF
5
Symmetry
C4V
Basis
6-31G(d)
RB3LYP Energy
-958.983663591 Hartree
ZPE
0.013593 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-958.964092 Hartree
Enthalpy
-958.963148 Hartree
Free Energy
-958.998626 Hartree
C
v
21.109 cal/mol-K
Entropy
74.670 cal/mol-K
Dipole Moment
0.8321 Debye
Server
batch (467490)
CPU time
109.6 sec
Geometry Sequence Energies
Step
Energy
0
-958.973385541
1
-958.982989998
2
-958.983614599
3
-958.983663591
4
-958.983663591
5
-958.983663591
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.39003
0.11307922896
b
3.39003
0.11307922896
c
2.31850
0.07733683547
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2
258.8159
0.0000
2
E
280.0612
0.0022
3
E
280.0612
0.0022
4
B1
347.2914
0.0000
5
E
451.9937
0.0576
6
E
451.9937
0.0576
7
A1
470.8609
27.9168
8
B2
521.6616
0.0000
9
A1
560.3793
7.2953
10
A1
733.9834
74.7843
11
E
804.7181
403.9897
12
E
804.7181
403.9897
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW.