WebMO Job Summary

402296: SCl5F, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry Cl5FS
Symmetry C4V
Basis 6-31G(d)
RB3LYP Energy -2798.82097928 Hartree
ZPE 0.010490 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2798.801071 Hartree
Enthalpy -2798.800127 Hartree
Free Energy -2798.844670 Hartree
Cv 30.538 cal/mol-K
Entropy 93.748 cal/mol-K
Dipole Moment 0.3314 Debye
Server batch (413466)
CPU time 297.5 sec

Geometry Sequence Energies

Step Energy  
0 -2798.75797228  
1 -2798.77990982  
2 -2798.81327550  
3 -2798.81620323  
4 -2798.82034567  
5 -2798.82092470  
6 -2798.82097204  
7 -2798.82097851  
8 -2798.82097928  
9 -2798.82097928  
10 -2798.82097928  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.92250 0.03077128778
b 0.92250 0.03077128778
c 0.75499 0.02518375562

Partial Charges

Atom Symbol Charge
1 S 0.389207  
2 Cl -0.015877  
3 Cl -0.015877  
4 Cl -0.024821  
5 Cl -0.015877  
6 F -0.300879  
7 Cl -0.015877  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B2 140.4697 0.0000
2 E 168.7772 0.0604
3 E 168.7772 0.0604
4 B1 230.4707 0.0000
5 E 236.9699 0.0803
6 E 236.9699 0.0803
7 B2 248.9354 0.0000
8 A1 255.9672 0.8028
9 A1 290.5424 3.9066
10 E 322.2620 11.2872
11 E 322.2620 11.2872
12 A1 349.2678 35.1837
13 E 446.0187 264.9619
14 E 446.0187 264.9619
15 A1 740.8248 161.0510
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER