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All results from a given calculation for ClO2F (Chloryl fluoride)

using model chemistry: MP3/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/cc-pVTZ
 hartrees
Energy at 0K-709.408209
Energy at 298.15K-709.410116
HF Energy-708.469014
Nuclear repulsion energy196.043687
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 MP3/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1208 1142 93.57      
2 A' 685 647 188.26      
3 A' 593 560 59.39      
4 A' 438 414 0.78      
5 A" 1362 1287 282.08      
6 A" 388 366 11.46      

Unscaled Zero Point Vibrational Energy (zpe) 2337.0 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 2207.8 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 MP3/cc-pVTZ
ABC
0.32398 0.28224 0.17096

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.331 0.160 0.000
F2 -1.213 0.783 0.000
O3 0.331 -0.610 1.192
O4 0.331 -0.610 -1.192

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.66531.41911.4191
F21.66532.39712.3971
O31.41912.39712.3840
O41.41912.39712.3840

picture of Chloryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Cl1 O3 101.707 F2 Cl1 O4 101.707
O3 Cl1 O4 114.279
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability