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 CF2O (Carbonic difluoride)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-312.181019
Energy at 298.15K 
HF Energy-311.613827
Nuclear repulsion energy119.952048
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 CISD/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 A1 2098 1943 479.07      
2 A1 1036 959 53.68      
3 A1 597 553 6.22      
4 B1 814 753 49.68      
5 B2 1381 1278 429.00      
6 B2 645 598 12.85      

Unscaled Zero Point Vibrational Energy (zpe) 3285.1 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3041.3 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 CISD/6-31G*
ABC
0.39501 0.39346 0.19712

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.312
C2 0.000 0.000 0.141
F3 0.000 1.060 -0.630
F4 0.000 -1.060 -0.630

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17172.21272.2127
C21.17171.31041.3104
F32.21271.31042.1196
F42.21271.31042.1196

picture of Carbonic difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 F3 126.026 O1 C2 F4 126.026
F3 C2 F4 107.948
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability