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

using model chemistry: CCD/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 CCD/TZVP
 hartrees
Energy at 0K-312.455111
Energy at 298.15K 
HF Energy-311.734168
Nuclear repulsion energy120.075461
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 CCD/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 2042 1936 492.38      
2 A1 1006 954 70.53      
3 A1 600 569 7.14      
4 B1 791 749 44.81      
5 B2 1311 1243 453.34      
6 B2 641 608 10.12      

Unscaled Zero Point Vibrational Energy (zpe) 3195.6 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3029.5 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 CCD/TZVP
ABC
0.39521 0.39475 0.19749

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.309
C2 0.000 0.000 0.141
F3 0.000 1.060 -0.629
F4 0.000 -1.060 -0.629

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16832.20902.2090
C21.16831.31011.3101
F32.20901.31012.1203
F42.20901.31012.1203

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 108.033
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability