return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-736.725770
Energy at 298.15K-736.727116
HF Energy-736.545743
Nuclear repulsion energy258.895191
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 MP2=FULL/STO-3G
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 905 804 99.87      
2 A1 678 603 34.86      
3 A1 301 267 16.22      
4 A1 225 200 0.75      
5 A2 222 197 0.00      
6 B1 699 622 78.59      
7 B1 265 236 15.89      
8 B2 965 858 135.17      
9 B2 316 281 10.77      

Unscaled Zero Point Vibrational Energy (zpe) 2288.0 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 2033.8 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 MP2=FULL/STO-3G
ABC
0.13828 0.13468 0.12748

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.223
O2 0.000 1.420 0.920
O3 0.000 -1.420 0.920
F4 1.229 0.000 -1.015
F5 -1.229 0.000 -1.015

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.58171.58171.74441.7444
O21.58172.83972.69642.6964
O31.58172.83972.69642.6964
F41.74442.69642.69642.4586
F51.74442.69642.69642.4586

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 127.702 O2 S1 F4 108.221
O2 S1 F5 108.221 O3 S1 F4 108.221
O3 S1 F5 108.221 F4 S1 F5 89.609
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability