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: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pCVTZ
 hartrees
Energy at 0K-710.008845
Energy at 298.15K-710.010652
HF Energy-708.486096
Nuclear repulsion energy194.304580
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 QCISD(T)=FULL/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' 1117 1117        
2 A' 653 653        
3 A' 553 553        
4 A' 410 410        
5 A" 1289 1289        
6 A" 364 364        

Unscaled Zero Point Vibrational Energy (zpe) 2193.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2193.0 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 QCISD(T)=FULL/cc-pCVTZ
ABC
0.31881 0.27653 0.16737

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.335 0.156 0.000
F2 -1.228 0.794 0.000
O3 0.335 -0.612 1.203
O4 0.335 -0.612 -1.203

Atom - Atom Distances (Å)
  Cl1 F2 O3 O4
Cl11.68791.42781.4278
F21.68792.42242.4224
O31.42782.42242.4066
O41.42782.42242.4066

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 101.735 F2 Cl1 O4 101.735
O3 Cl1 O4 114.864
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability