WebMO Job Summary

402301: SCl2F4 (trans), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry Cl2F4S
Symmetry D4H
Basis 6-31G(d)
RB3LYP Energy -1717.78663093 Hartree
ZPE 0.016235 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1717.763206 Hartree
Enthalpy -1717.762262 Hartree
Free Energy -1717.800540 Hartree
Cv 25.625 cal/mol-K
Entropy 80.562 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (413471)
CPU time 123.7 sec

Geometry Sequence Energies

Step Energy  
0 -1717.48727177  
1 -1717.53392424  
2 -1717.61601666  
3 -1717.74436469  
4 -1717.78651632  
5 -1717.78663093  
6 -1717.78663093  
7 -1717.78663093  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.53380 0.08451847044
b 1.22987 0.04102404738
c 1.22987 0.04102404738

Partial Charges

Atom Symbol Charge
1 S 1.312694  
2 Cl -0.066926  
3 F -0.294710  
4 F -0.294710  
5 Cl -0.066926  
6 F -0.294710  
7 F -0.294710  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 EU 191.1520 0.0628
2 EU 191.1520 0.0628
3 B2U 296.7283 0.0000
4 A1G 325.5723 0.0000
5 EG 340.2558 0.0000
6 EG 340.2558 0.0000
7 A2U 402.0305 4.2451
8 B2G 440.4771 0.0000
9 EU 443.4491 10.6538
10 EU 443.4491 10.6538
11 B1G 618.1967 0.0000
12 A2U 630.2580 607.2221
13 A1G 657.6831 0.0000
14 EU 902.7483 280.1488
15 EU 902.7483 280.1488
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850