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

using model chemistry: QCISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-311.944380
Energy at 298.15K 
HF Energy-311.471744
Nuclear repulsion energy114.586110
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 QCISD/6-31G
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 1852 1785 321.54      
2 A1 882 850 39.49      
3 A1 514 495 8.18      
4 B1 672 647 45.86      
5 B2 1201 1158 347.00      
6 B2 578 557 12.42      

Unscaled Zero Point Vibrational Energy (zpe) 2849.6 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2745.8 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 QCISD/6-31G
ABC
0.36314 0.35553 0.17965

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.363
C2 0.000 0.000 0.157
F3 0.000 1.117 -0.658
F4 0.000 -1.117 -0.658

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.20562.30892.3089
C21.20561.38281.3828
F32.30891.38282.2342
F42.30891.38282.2342

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 126.116 O1 C2 F4 126.116
F3 C2 F4 107.769
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability