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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-69.232837
Energy at 298.15K 
HF Energy-68.776220
Nuclear repulsion energy61.990007
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/CEP-121G
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 1755 1713 355.13 8.81 0.31 0.47
2 A1 808 789 70.77 11.07 0.10 0.18
3 A1 493 481 11.06 2.91 0.75 0.86
4 B1 646 631 38.73 0.53 0.75 0.86
5 B2 1042 1017 427.44 1.78 0.75 0.86
6 B2 533 521 5.66 5.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2638.5 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 2575.2 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/CEP-121G
ABC
0.35182 0.34816 0.17499

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.389
C2 0.000 0.000 0.170
F3 0.000 1.123 -0.674
F4 0.000 -1.123 -0.674

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.21932.34852.3485
C21.21931.40431.4043
F32.34851.40432.2459
F42.34851.40432.2459

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 126.904 O1 C2 F4 126.904
F3 C2 F4 106.191
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability