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

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-742.945907
Energy at 298.15K-742.948844
HF Energy-742.325551
Nuclear repulsion energy286.585878
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/3-21G*
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 1279 1230 173.36      
2 A1 885 851 79.47      
3 A1 533 512 42.67      
4 A1 379 365 0.03      
5 A2 380 365 0.00      
6 B1 970 932 208.96      
7 B1 517 497 38.02      
8 B2 1511 1452 234.89      
9 B2 532 511 43.64      

Unscaled Zero Point Vibrational Energy (zpe) 3492.2 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3356.3 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/3-21G*
ABC
0.16517 0.16270 0.16105

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.173
O2 0.000 1.270 0.830
O3 0.000 -1.270 0.830
F4 1.153 0.000 -0.891
F5 -1.153 0.000 -0.891

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.42941.42941.56871.5687
O21.42942.53912.42932.4293
O31.42942.53912.42932.4293
F41.56872.42932.42932.3057
F51.56872.42932.42932.3057

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 125.288 O2 S1 F4 108.158
O2 S1 F5 108.158 O3 S1 F4 108.158
O3 S1 F5 108.158 F4 S1 F5 94.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability