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 COFCl (Carbonic chloride fluoride)

using model chemistry: QCISD(T)/cc-pVTZ

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)/cc-pVTZ
 hartrees
Energy at 0K-672.633415
Energy at 298.15K-672.634225
HF Energy-671.766713
Nuclear repulsion energy151.140955
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)/cc-pVTZ
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' 1907 1809        
2 A' 1133 1075        
3 A' 768 729        
4 A' 502 476        
5 A' 410 389        
6 A" 673 639        

Unscaled Zero Point Vibrational Energy (zpe) 2697.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2558.4 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)/cc-pVTZ
ABC
0.39286 0.17447 0.12081

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.507 0.000
O2 -0.809 1.366 0.000
Cl3 -0.313 -1.201 0.000
F4 1.309 0.717 0.000

Atom - Atom Distances (Å)
  C1 O2 Cl3 F4
C11.17941.73641.3260
O21.17942.61402.2151
Cl31.73642.61402.5115
F41.32602.21512.5115

picture of Carbonic chloride fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 Cl3 126.345 O2 C1 F4 124.192
Cl3 C1 F4 109.463
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability