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

using model chemistry: MP4/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/cc-pCVTZ
 hartrees
Energy at 0K-709.524277
Energy at 298.15K-709.525990
HF Energy-708.479818
Nuclear repulsion energy191.930041
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 MP4/cc-pCVTZ
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' 1128 1128        
2 A' 611 611        
3 A' 521 521        
4 A' 384 384        
5 A" 1296 1296        
6 A" 341 341        

Unscaled Zero Point Vibrational Energy (zpe) 2140.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2140.2 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 MP4/cc-pCVTZ
ABC
0.31321 0.26720 0.16272

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.343 0.155 0.000
F2 -1.258 0.802 0.000
O3 0.343 -0.615 1.214
O4 0.343 -0.615 -1.214

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.72691.43781.4378
F21.72692.45902.4590
O31.43782.45902.4285
O41.43782.45902.4285

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 101.584 F2 Cl1 O4 101.584
O3 Cl1 O4 115.247
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability