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

using model chemistry: MP2/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 MP2/TZVP
 hartrees
Energy at 0K-312.465506
Energy at 298.15K 
HF Energy-311.732025
Nuclear repulsion energy119.263537
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/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 1971 1868 447.92 10.79 0.20 0.34
2 A1 971 920 72.44 7.26 0.08 0.15
3 A1 591 560 7.73 1.61 0.75 0.86
4 B1 771 731 37.89 0.84 0.75 0.86
5 B2 1246 1181 462.33 0.34 0.75 0.86
6 B2 623 590 7.04 3.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3085.7 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2925.0 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/TZVP
ABC
0.39141 0.38808 0.19487

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.321
C2 0.000 0.000 0.144
F3 0.000 1.065 -0.635
F4 0.000 -1.065 -0.635

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17702.22662.2266
C21.17701.31901.3190
F32.22661.31902.1293
F42.22661.31902.1293

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 126.178 O1 C2 F4 126.178
F3 C2 F4 107.643
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability