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/STO-3G

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/STO-3G
 hartrees
Energy at 0K-307.466531
Energy at 298.15K 
HF Energy-307.303634
Nuclear repulsion energy114.040881
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/STO-3G
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 1908 1664 77.64 1.24 0.43 0.60
2 A1 985 859 14.66 3.42 0.09 0.17
3 A1 507 442 5.70 1.68 0.74 0.85
4 B1 630 549 14.16 0.13 0.75 0.86
5 B2 1429 1246 170.21 0.09 0.75 0.86
6 B2 548 478 10.71 1.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3003.4 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 2618.7 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/STO-3G
ABC
0.35733 0.35559 0.17823

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.384
C2 0.000 0.000 0.136
F3 0.000 1.114 -0.661
F4 0.000 -1.114 -0.661

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.24752.32842.3284
C21.24751.36991.3699
F32.32841.36992.2285
F42.32841.36992.2285

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 125.571 O1 C2 F4 125.571
F3 C2 F4 108.857
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability