WebMO Job Summary
402298: SCl4F2 (cis), 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
4
F
2
S
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-2438.47506719 Hartree
ZPE
0.012461 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2438.453990 Hartree
Enthalpy
-2438.453046 Hartree
Free Energy
-2438.496254 Hartree
C
v
28.845 cal/mol-K
Entropy
90.938 cal/mol-K
Dipole Moment
0.3689 Debye
Server
batch (413468)
CPU time
327.3 sec
Geometry Sequence Energies
Step
Energy
0
-2438.34052275
1
-2438.37211217
2
-2438.38402792
3
-2438.44194337
4
-2438.46215912
5
-2438.42240198
6
-2438.47340587
7
-2438.47501605
8
-2438.47506719
9
-2438.47506719
10
-2438.47506719
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.20905
0.04032956693
b
0.96821
0.03229600926
c
0.92210
0.03075794522
Partial Charges
Atom
Symbol
Charge
1
S
0.727879
2
Cl
-0.034959
3
Cl
-0.029202
4
Cl
-0.034959
5
F
-0.299778
6
F
-0.299778
7
Cl
-0.029202
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
162.5808
0.0105
2
B2
176.3652
0.0083
3
A2
189.1473
0.0000
4
B1
237.9898
0.0324
5
A1
248.9706
0.0451
6
A1
283.7780
4.7117
7
B2
286.6231
4.3037
8
A2
315.4754
0.0000
9
A1
338.3454
10.8838
10
B1
357.4590
12.6748
11
B2
377.4994
53.6131
12
A1
456.8092
36.9975
13
B1
505.7438
349.1405
14
B2
759.1663
180.4978
15
A1
773.7000
224.5744
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW