WebMO Job Summary
402297: SCl4F2 (trans), 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
D4H
Basis
6-31G(d)
RB3LYP Energy
-2438.4729778 Hartree
ZPE
0.012298 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2438.451995 Hartree
Enthalpy
-2438.451051 Hartree
Free Energy
-2438.493119 Hartree
C
v
28.997 cal/mol-K
Entropy
88.540 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (413467)
CPU time
188.5 sec
Geometry Sequence Energies
Step
Energy
0
-2438.34256246
1
-2438.37368884
2
-2438.42595355
3
-2438.47146132
4
-2438.47297502
5
-2438.47297780
6
-2438.47297780
7
-2438.47297780
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.17741
0.03927417013
b
1.17741
0.03927417013
c
0.77111
0.02572146094
Partial Charges
Atom
Symbol
Charge
1
S
0.690100
2
F
-0.299334
3
Cl
-0.022858
4
Cl
-0.022858
5
F
-0.299334
6
Cl
-0.022858
7
Cl
-0.022858
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2U
129.2509
0.0000
2
EU
197.2388
0.4673
3
EU
197.2388
0.4673
4
B2G
243.1443
0.0000
5
B1G
260.0458
0.0000
6
A2U
288.4484
2.0952
7
A1G
309.6819
0.0000
8
EG
311.2289
0.0000
9
EG
311.2289
0.0000
10
EU
328.4901
9.5626
11
EU
328.4901
9.5626
12
EU
512.7690
357.9095
13
EU
512.7690
357.9095
14
A1G
613.5774
0.0000
15
A2U
854.6779
215.8861
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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