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

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-312.430247
Energy at 298.15K 
HF Energy-311.698365
Nuclear repulsion energy119.755749
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/6-311G*
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 2023 1937 458.86      
2 A1 990 948 59.78      
3 A1 592 567 6.43      
4 B1 794 760 42.56      
5 B2 1299 1244 442.04      
6 B2 634 607 10.16      

Unscaled Zero Point Vibrational Energy (zpe) 3165.7 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 3030.9 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/6-311G*
ABC
0.39372 0.39213 0.19646

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.314
C2 0.000 0.000 0.142
F3 0.000 1.062 -0.631
F4 0.000 -1.062 -0.631

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17182.21632.2163
C21.17181.31361.3136
F32.21631.31362.1231
F42.21631.31362.1231

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 126.087 O1 C2 F4 126.087
F3 C2 F4 107.826
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability