WebMO Job Summary
402302: SCl2F4 (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
2
F
4
S
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-1717.78847599 Hartree
ZPE
0.016391 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1717.764929 Hartree
Enthalpy
-1717.763985 Hartree
Free Energy
-1717.803518 Hartree
C
v
25.484 cal/mol-K
Entropy
83.204 cal/mol-K
Dipole Moment
0.3775 Debye
Server
batch (413472)
CPU time
202.8 sec
Geometry Sequence Energies
Step
Energy
0
-1717.48651374
1
-1717.53161021
2
-1717.61182374
3
-1717.74227219
4
-1717.78747440
5
-1717.78583837
6
-1717.78834781
7
-1717.78841336
8
-1717.78847599
9
-1717.78847599
10
-1717.78847599
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.79583
0.05990244091
b
1.60561
0.05355738469
c
1.27252
0.04244669824
Partial Charges
Atom
Symbol
Charge
1
S
1.264944
2
Cl
-0.052152
3
F
-0.292415
4
Cl
-0.052152
5
F
-0.287905
6
F
-0.287905
7
F
-0.292415
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2
204.7967
0.0000
2
A1
213.2178
0.0372
3
B2
258.1164
0.3473
4
B1
314.6236
1.6564
5
B2
334.8539
11.3915
6
A1
337.7387
1.2337
7
A1
384.0856
6.4818
8
A2
418.7208
0.0000
9
B2
491.3628
83.3543
10
B1
499.2534
9.1989
11
A1
548.0151
67.6076
12
A1
643.3852
1.9375
13
B2
811.0798
278.4304
14
A1
831.2413
348.2524
15
B1
904.4206
286.4425
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981