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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-312.307922
Energy at 298.15K 
HF Energy-311.632922
Nuclear repulsion energy119.497976
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/cc-pVDZ
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 2056 1967 457.18      
2 A1 999 956 61.72      
3 A1 592 567 6.61      
4 B1 801 766 42.28      
5 B2 1336 1278 439.37      
6 B2 637 609 9.82      

Unscaled Zero Point Vibrational Energy (zpe) 3210.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3071.6 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/cc-pVDZ
ABC
0.39177 0.39069 0.19562

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.317
C2 0.000 0.000 0.142
F3 0.000 1.064 -0.632
F4 0.000 -1.064 -0.632

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17502.22082.2208
C21.17501.31601.3160
F32.22081.31602.1283
F42.22081.31602.1283

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 126.038 O1 C2 F4 126.038
F3 C2 F4 107.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability