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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-310.358358
Energy at 298.15K 
HF Energy-309.898857
Nuclear repulsion energy115.985608
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 MP2/3-21G
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 1891 1805 254.23 5.14 0.35 0.52
2 A1 936 893 37.00 6.79 0.11 0.20
3 A1 555 530 8.69 2.00 0.75 0.86
4 B1 730 697 38.43 0.80 0.75 0.86
5 B2 1286 1228 338.52 0.25 0.75 0.86
6 B2 616 588 10.39 3.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3006.8 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 2870.0 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 MP2/3-21G
ABC
0.36902 0.36787 0.18422

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.354
C2 0.000 0.000 0.150
F3 0.000 1.098 -0.652
F4 0.000 -1.098 -0.652

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.20342.28622.2862
C21.20341.35971.3597
F32.28621.35972.1964
F42.28621.35972.1964

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 126.132 O1 C2 F4 126.132
F3 C2 F4 107.735
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability