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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-312.613321
Energy at 298.15K 
HF Energy-311.737557
Nuclear repulsion energy120.045052
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/cc-pVTZ
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 2007 1918 450.06      
2 A1 1000 956 56.10      
3 A1 596 570 5.91      
4 B1 801 766 39.20      
5 B2 1318 1259 410.42      
6 B2 635 607 8.72      

Unscaled Zero Point Vibrational Energy (zpe) 3178.9 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 3037.4 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 QCISD/cc-pVTZ
ABC
0.39610 0.39365 0.19744

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.312
C2 0.000 0.000 0.140
F3 0.000 1.058 -0.630
F4 0.000 -1.058 -0.630

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17192.21162.2116
C21.17191.30881.3088
F32.21161.30882.1167
F42.21161.30882.1167

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 126.039 O1 C2 F4 126.039
F3 C2 F4 107.921
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability