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=FULL/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=FULL/TZVP
 hartrees
Energy at 0K-312.533618
Energy at 298.15K 
HF Energy-311.732245
Nuclear repulsion energy119.338009
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/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 1973 1880 448.79 10.79 0.20 0.34
2 A1 972 926 72.53 7.22 0.08 0.15
3 A1 591 564 7.73 1.61 0.75 0.86
4 B1 772 736 37.94 0.84 0.75 0.86
5 B2 1248 1188 462.37 0.34 0.75 0.86
6 B2 624 594 7.05 3.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3090.0 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2943.8 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/TZVP
ABC
0.39184 0.38861 0.19511

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

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 1.064 -0.634
F4 0.000 -1.064 -0.634

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17622.22522.2252
C21.17621.31821.3182
F32.22521.31822.1281
F42.22521.31822.1281

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 126.173 O1 C2 F4 126.173
F3 C2 F4 107.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability