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/SDD

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/SDD
 hartrees
Energy at 0K-311.998692
Energy at 298.15K 
HF Energy-311.539665
Nuclear repulsion energy113.407249
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/SDD
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 1788 1726 362.91 7.41 0.35 0.52
2 A1 819 790 67.25 9.97 0.11 0.20
3 A1 497 479 11.31 2.99 0.75 0.86
4 B1 662 639 43.87 0.43 0.75 0.86
5 B2 1028 992 423.18 1.60 0.75 0.86
6 B2 538 519 8.54 5.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2666.0 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2573.5 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/SDD
ABC
0.35472 0.34957 0.17606

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.385
C2 0.000 0.000 0.172
F3 0.000 1.118 -0.673
F4 0.000 -1.118 -0.673

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.21312.34232.3423
C21.21311.40171.4017
F32.34231.40172.2367
F42.34231.40172.2367

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 127.073 O1 C2 F4 127.073
F3 C2 F4 105.854
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability