WebMO Job Summary

402297: SCl4F2 (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 Cl4F2S
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
Cv 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  

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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