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

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-312.341394
Energy at 298.15K 
HF Energy-311.700744
Nuclear repulsion energy121.064904
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 CID/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 2116 1966 545.66      
2 A1 1047 972 63.90      
3 A1 616 573 6.98      
4 B1 841 782 53.93      
5 B2 1367 1270 480.54      
6 B2 663 616 13.02      

Unscaled Zero Point Vibrational Energy (zpe) 3325.4 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 3089.7 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 CID/6-311G*
ABC
0.40164 0.40145 0.20077

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.299
C2 0.000 0.000 0.139
F3 0.000 1.051 -0.624
F4 0.000 -1.051 -0.624

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.15982.19152.1915
C21.15981.29891.2989
F32.19151.29892.1020
F42.19151.29892.1020

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 125.984 O1 C2 F4 125.984
F3 C2 F4 108.032
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability