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

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-709.057027
Energy at 298.15K-709.058595
HF Energy-708.293061
Nuclear repulsion energy185.874736
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/cc-pVDZ
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' 1199 1142 51.79      
2 A' 569 542 84.30      
3 A' 502 478 81.96      
4 A' 342 326 3.24      
5 A" 1347 1283 206.64      
6 A" 288 274 8.46      

Unscaled Zero Point Vibrational Energy (zpe) 2123.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2022.7 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 MP2/cc-pVDZ
ABC
0.30199 0.24202 0.15057

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.358 0.143 0.000
F2 -1.312 0.873 0.000
O3 0.358 -0.642 1.238
O4 0.358 -0.642 -1.238

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.82291.46621.4662
F21.82292.57272.5727
O31.46622.57272.4769
O41.46622.57272.4769

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 102.378 F2 Cl1 O4 102.378
O3 Cl1 O4 115.267
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability