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All results from a given calculation for SO2F2 (Sulfuryl fluoride)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-746.875521
Energy at 298.15K-746.878364
HF Energy-746.017325
Nuclear repulsion energy285.865579
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1256 1197 171.76      
2 A1 854 813 109.58      
3 A1 529 504 34.30      
4 A1 362 345 0.01      
5 A2 357 340 0.00      
6 B1 910 867 234.26      
7 B1 511 487 29.42      
8 B2 1490 1419 260.66      
9 B2 517 493 37.36      

Unscaled Zero Point Vibrational Energy (zpe) 3393.5 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3231.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/6-31G*
ABC
0.16417 0.16158 0.16059

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.169
O2 0.000 1.260 0.824
O3 0.000 -1.260 0.824
F4 1.151 0.000 -0.883
F5 -1.151 0.000 -0.883

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.42041.42041.55931.5593
O21.42042.52042.41412.4141
O31.42042.52042.41412.4141
F41.55932.41412.41412.3012
F51.55932.41412.41412.3012

picture of Sulfuryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 125.057 O2 S1 F4 108.140
O2 S1 F5 108.140 O3 S1 F4 108.140
O3 S1 F5 108.140 F4 S1 F5 95.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability