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

using model chemistry: QCISD/aug-cc-pCVTZ

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/aug-cc-pCVTZ
 hartrees
Energy at 0K-312.648864
Energy at 298.15K 
HF Energy-311.742403
Nuclear repulsion energy119.982966
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/aug-cc-pCVTZ
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 1991 1991 465.67      
2 A1 992 992 58.89      
3 A1 591 591 5.73      
4 B1 795 795 37.78      
5 B2 1296 1296 410.66      
6 B2 630 630 8.36      

Unscaled Zero Point Vibrational Energy (zpe) 3147.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3147.3 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/aug-cc-pCVTZ
ABC
0.39593 0.39301 0.19723

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.313
C2 0.000 0.000 0.141
F3 0.000 1.059 -0.631
F4 0.000 -1.059 -0.631

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17172.21312.2131
C21.17171.31001.3100
F32.21311.31002.1171
F42.21311.31002.1171

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 126.096 O1 C2 F4 126.096
F3 C2 F4 107.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability