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

using model chemistry: QCISD/aug-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 QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-312.384235
Energy at 298.15K 
HF Energy-311.651500
Nuclear repulsion energy118.418155
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-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 1959 1898 446.22      
2 A1 948 918 60.53      
3 A1 565 547 5.44      
4 B1 774 750 36.99      
5 B2 1238 1200 405.11      
6 B2 608 589 7.54      

Unscaled Zero Point Vibrational Energy (zpe) 3046.0 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 2950.6 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 QCISD/aug-cc-pVDZ
ABC
0.38540 0.38296 0.19209

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.329
C2 0.000 0.000 0.147
F3 0.000 1.073 -0.640
F4 0.000 -1.073 -0.640

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.18172.24182.2418
C21.18171.33041.3304
F32.24181.33042.1459
F42.24181.33042.1459

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 126.248 O1 C2 F4 126.248
F3 C2 F4 107.505
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability