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

using model chemistry: MP2=FULL/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 MP2=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-312.862246
Energy at 298.15K 
HF Energy-311.741415
Nuclear repulsion energy119.603704
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/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 1957 1957 436.97 13.48 0.13 0.23
2 A1 972 972 63.91 8.98 0.05 0.10
3 A1 586 586 6.16 0.93 0.75 0.86
4 B1 785 785 32.63 0.40 0.75 0.86
5 B2 1253 1253 418.24 1.15 0.75 0.86
6 B2 620 620 6.32 1.66 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3086.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3086.4 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 MP2=FULL/aug-cc-pCVTZ
ABC
0.39457 0.38950 0.19601

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.318
C2 0.000 0.000 0.143
F3 0.000 1.060 -0.634
F4 0.000 -1.060 -0.634

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17552.22152.2215
C21.17551.31431.3143
F32.22151.31432.1208
F42.22151.31432.1208

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 126.218 O1 C2 F4 126.218
F3 C2 F4 107.564
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability