WebMO Job Summary

402298: SCl4F2 (cis), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry Cl4F2S
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
Cv 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  

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

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