return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-708.996699
Energy at 298.15K-708.998512
HF Energy-708.286686
Nuclear repulsion energy192.122759
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 CCD/6-31G**
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' 1169 1096 88.93      
2 A' 702 658 177.20      
3 A' 566 530 46.03      
4 A' 407 381 2.02      
5 A" 1321 1239 258.18      
6 A" 354 332 12.71      

Unscaled Zero Point Vibrational Energy (zpe) 2259.2 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2118.2 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 CCD/6-31G**
ABC
0.31070 0.27169 0.16357

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.335 0.156 0.000
F2 -1.229 0.814 0.000
O3 0.335 -0.623 1.220
O4 0.335 -0.623 -1.220

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.69691.44771.4477
F21.69692.44962.4496
O31.44772.44962.4406
O41.44772.44962.4406

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 102.043 F2 Cl1 O4 102.043
O3 Cl1 O4 114.899
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability