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All results from a given calculation for CF2O (Carbonic difluoride)

using model chemistry: CCSD=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/TZVP
 hartrees
Energy at 0K-312.533326
Energy at 298.15K 
HF Energy-311.733811
Nuclear repulsion energy119.921982
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 CCSD=FULL/TZVP
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 2019 1913 484.34      
2 A1 998 946 68.07      
3 A1 598 566 7.10      
4 B1 785 744 43.67      
5 B2 1299 1231 449.79      
6 B2 637 603 9.67      

Unscaled Zero Point Vibrational Energy (zpe) 3167.7 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 3001.4 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 CCSD=FULL/TZVP
ABC
0.39407 0.39391 0.19699

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.311
C2 0.000 0.000 0.141
F3 0.000 1.061 -0.630
F4 0.000 -1.061 -0.630

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17022.21232.2123
C21.17021.31161.3116
F32.21231.31162.1221
F42.21231.31162.1221

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 126.006 O1 C2 F4 126.006
F3 C2 F4 107.988
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability