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: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-312.345815
Energy at 298.15K 
HF Energy-311.700620
Nuclear repulsion energy120.966937
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 CISD/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 2108 1951 541.58      
2 A1 1043 965 63.13      
3 A1 615 569 6.94      
4 B1 838 776 53.27      
5 B2 1361 1259 479.05      
6 B2 661 612 12.79      

Unscaled Zero Point Vibrational Energy (zpe) 3312.9 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3065.4 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 CISD/6-311G*
ABC
0.40112 0.40067 0.20045

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.300
C2 0.000 0.000 0.140
F3 0.000 1.052 -0.624
F4 0.000 -1.052 -0.624

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16082.19342.1934
C21.16081.29991.2999
F32.19341.29992.1034
F42.19341.29992.1034

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 125.997 O1 C2 F4 125.997
F3 C2 F4 108.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability