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

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G
 hartrees
Energy at 0K-742.592394
Energy at 298.15K-742.594766
HF Energy-741.987678
Nuclear repulsion energy268.392866
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/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 1145 1093 116.15      
2 A1 759 725 87.69      
3 A1 435 416 28.57      
4 A1 286 273 1.05      
5 A2 292 279 0.00      
6 B1 826 789 153.30      
7 B1 389 372 32.67      
8 B2 1339 1278 175.56      
9 B2 424 405 37.78      

Unscaled Zero Point Vibrational Energy (zpe) 2947.9 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2814.6 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/3-21G
ABC
0.14708 0.14342 0.13895

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.189
O2 0.000 1.360 0.896
O3 0.000 -1.360 0.896
F4 1.208 0.000 -0.964
F5 -1.208 0.000 -0.964

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.53301.53301.67001.6700
O21.53302.72082.60192.6019
O31.53302.72082.60192.6019
F41.67002.60192.60192.4153
F51.67002.60192.60192.4153

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 125.092 O2 S1 F4 108.569
O2 S1 F5 108.569 O3 S1 F4 108.569
O3 S1 F5 108.569 F4 S1 F5 92.625
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability