return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-312.428818
Energy at 298.15K 
HF Energy-311.697367
Nuclear repulsion energy119.407828
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 MP2/6-311G*
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 1996 1897 426.95 8.70 0.24 0.38
2 A1 976 928 64.71 6.12 0.10 0.18
3 A1 590 561 7.02 1.56 0.75 0.86
4 B1 788 749 37.61 0.79 0.75 0.86
5 B2 1266 1203 452.90 0.17 0.75 0.86
6 B2 626 595 7.94 3.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3121.2 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2966.1 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 MP2/6-311G*
ABC
0.39302 0.38842 0.19535

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.320
C2 0.000 0.000 0.144
F3 0.000 1.062 -0.635
F4 0.000 -1.062 -0.635

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17602.22482.2248
C21.17601.31731.3173
F32.22481.31732.1249
F42.22481.31732.1249

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 126.238 O1 C2 F4 126.238
F3 C2 F4 107.525
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability