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

using model chemistry: MP4=FULL/aug-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=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-710.064648
Energy at 298.15K 
HF Energy-708.483689
Nuclear repulsion energy190.694941
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=FULL/aug-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' 1111 1111        
2 A' 580 580        
3 A' 498 498        
4 A' 365 365        
5 A" 1273 1273        
6 A" 326 326        

Unscaled Zero Point Vibrational Energy (zpe) 2076.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2076.0 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=FULL/aug-cc-pCVTZ
ABC
0.31165 0.26089 0.16015

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.349 0.153 0.000
F2 -1.280 0.807 0.000
O3 0.349 -0.617 1.217
O4 0.349 -0.617 -1.217

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.75511.44011.4401
F21.75512.48202.4820
O31.44012.48202.4337
O41.44012.48202.4337

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 101.481 F2 Cl1 O4 101.481
O3 Cl1 O4 115.333
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability