WebMO Job Summary
402303: SClF5, 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
S
Symmetry
C4V
Basis
6-31G(d)
RB3LYP Energy
-1357.4468873 Hartree
ZPE
0.018355 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1357.422051 Hartree
Enthalpy
-1357.421107 Hartree
Free Energy
-1357.458237 Hartree
C
v
23.816 cal/mol-K
Entropy
78.147 cal/mol-K
Dipole Moment
0.3159 Debye
Server
batch (413473)
CPU time
167.9 sec
Geometry Sequence Energies
Step
Energy
0
-1357.37739937
1
-1357.40628537
2
-1357.43996214
3
-1357.44448829
4
-1357.44556138
5
-1357.44685832
6
-1357.44688338
7
-1357.44688730
8
-1357.44688730
9
-1357.44688730
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.56564
0.08558053852
b
1.73564
0.05789471862
c
1.73564
0.05789471862
Partial Charges
Atom
Symbol
Charge
1
S
1.483901
2
F
-0.275152
3
F
-0.285402
4
F
-0.285402
5
Cl
-0.067140
6
F
-0.285402
7
F
-0.285402
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
240.3397
0.0952
2
E
240.3397
0.0952
3
B2
307.1959
0.0000
4
A1
368.1798
5.6320
5
E
399.7219
1.6064
6
E
399.7219
1.6064
7
B1
456.6339
0.0000
8
E
524.9414
15.3829
9
E
524.9414
15.3829
10
A1
561.0628
94.9213
11
B2
632.9049
0.0000
12
A1
682.2266
2.7650
13
A1
854.4356
388.7989
14
E
932.0985
322.1038
15
E
932.0985
322.1038
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11