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

using model chemistry: MP2=FULL/daug-cc-pVDZ

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=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-312.394309
Energy at 298.15K 
HF Energy-311.652866
Nuclear repulsion energy118.198707
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=FULL/daug-cc-pVDZ
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 1932 1932 423.52 13.72 0.13 0.23
2 A1 938 938 66.71 9.42 0.05 0.10
3 A1 566 566 5.90 1.01 0.75 0.86
4 B1 773 773 31.00 0.37 0.75 0.86
5 B2 1205 1205 420.73 1.31 0.75 0.86
6 B2 605 605 5.22 1.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3009.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3009.1 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=FULL/daug-cc-pVDZ
ABC
0.38530 0.38037 0.19141

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.333
C2 0.000 0.000 0.147
F3 0.000 1.073 -0.642
F4 0.000 -1.073 -0.642

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.18592.24772.2477
C21.18591.33201.3320
F32.24771.33202.1461
F42.24771.33202.1461

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 126.334 O1 C2 F4 126.334
F3 C2 F4 107.332
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability