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

using model chemistry: MP2=FULL/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 MP2=FULL/Sadlej_pVTZ
 hartrees
Energy at 0K-312.473959
Energy at 298.15K 
HF Energy-311.712822
Nuclear repulsion energy118.856789
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 MP2=FULL/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 1955 1955 432.69 13.78 0.12 0.21
2 A1 959 959 64.74 9.19 0.05 0.09
3 A1 579 579 6.16 0.97 0.75 0.86
4 B1 775 775 31.33 0.43 0.75 0.86
5 B2 1237 1237 420.37 1.06 0.75 0.86
6 B2 610 610 6.19 1.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3056.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3056.8 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 MP2=FULL/Sadlej_pVTZ
ABC
0.39076 0.38370 0.19360

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Sadlej_pVTZ

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 0.143
F3 0.000 1.066 -0.638
F4 0.000 -1.066 -0.638

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.18542.23702.2370
C21.18541.32141.3214
F32.23701.32142.1311
F42.23701.32142.1311

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 126.257 O1 C2 F4 126.257
F3 C2 F4 107.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability