WebMO Job Summary
402299: SCl3F3 (facial), 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
Cl
3
F
3
S
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-2078.1313319 Hartree
ZPE
0.014429 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2078.109029 Hartree
Enthalpy
-2078.108085 Hartree
Free Energy
-2078.149056 Hartree
C
v
27.151 cal/mol-K
Entropy
86.231 cal/mol-K
Dipole Moment
0.3929 Debye
Server
batch (413469)
CPU time
259.5 sec
Geometry Sequence Energies
Step
Energy
0
-2077.91675334
1
-2077.95485165
2
-2078.02165773
3
-2078.11931721
4
-2078.13073477
5
-2078.13125301
6
-2078.13132643
7
-2078.13133190
8
-2078.13133190
9
-2078.13133190
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.28855
0.04298140149
b
1.28855
0.04298140149
c
1.15530
0.03853665992
Partial Charges
Atom
Symbol
Charge
1
S
1.019901
2
Cl
-0.046343
3
F
-0.293624
4
Cl
-0.046343
5
F
-0.293624
6
F
-0.293624
7
Cl
-0.046343
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
186.7000
0.0066
2
E
186.7005
0.0066
3
A2
223.6456
0.0000
4
A1
248.0017
0.0491
5
E
301.7883
3.0940
6
E
301.7893
3.0933
7
?A
355.1143
21.8324
8
?A
355.1212
21.8272
9
?A
355.3063
8.3836
10
E
456.7759
51.8484
11
E
456.7824
51.8515
12
A1
531.7793
51.8659
13
?A
782.6595
223.4345
14
?A
782.6904
223.4802
15
?A
808.8298
312.7370
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976