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

using model chemistry: CCSD/Sadlej_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 CCSD/Sadlej_pVTZ
 hartrees
Energy at 0K-312.419330
Energy at 298.15K 
HF Energy-311.714191
Nuclear repulsion energy119.291662
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 CCSD/Sadlej_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 1996 1996 462.80      
2 A1 980 980 60.99      
3 A1 583 583 5.56      
4 B1 787 787 36.02      
5 B2 1284 1284 409.71      
6 B2 621 621 8.31      

Unscaled Zero Point Vibrational Energy (zpe) 3125.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3125.4 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 CCSD/Sadlej_pVTZ
ABC
0.39189 0.38806 0.19498

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Sadlej_pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.321
C2 0.000 0.000 0.141
F3 0.000 1.064 -0.634
F4 0.000 -1.064 -0.634

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17992.22662.2266
C21.17991.31691.3169
F32.22661.31692.1280
F42.22661.31692.1280

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 126.102 O1 C2 F4 126.102
F3 C2 F4 107.796
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability