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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-70.297277
Energy at 298.15K-70.298791
HF Energy-69.570229
Nuclear repulsion energy68.847018
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/CEP-31G*
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' 1192 1132 44.49      
2 A' 550 522 86.15      
3 A' 490 465 96.59      
4 A' 335 318 4.36      
5 A" 1335 1267 221.94      
6 A" 284 270 7.87      

Unscaled Zero Point Vibrational Energy (zpe) 2092.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1986.7 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/CEP-31G*
ABC
0.29534 0.23772 0.14798

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.365 0.150 0.000
F2 -1.338 0.860 0.000
O3 0.365 -0.642 1.251
O4 0.365 -0.642 -1.251

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.84471.48041.4804
F21.84472.59222.5922
O31.48042.59222.5014
O41.48042.59222.5014

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 101.884 F2 Cl1 O4 101.884
O3 Cl1 O4 115.311
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability