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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-312.288118
Energy at 298.15K 
HF Energy-311.619073
Nuclear repulsion energy118.202273
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/6-31+G**
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 1961 1842 439.95 12.98 0.22 0.36
2 A1 952 894 69.30 8.53 0.07 0.14
3 A1 567 532 7.32 1.43 0.75 0.86
4 B1 763 717 38.32 0.77 0.75 0.86
5 B2 1230 1155 458.83 0.94 0.75 0.86
6 B2 603 566 7.50 2.87 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3037.7 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2853.0 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/6-31+G**
ABC
0.38550 0.38025 0.19143

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.334
C2 0.000 0.000 0.147
F3 0.000 1.073 -0.642
F4 0.000 -1.073 -0.642

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.18632.24792.2479
C21.18631.33181.3318
F32.24791.33182.1456
F42.24791.33182.1456

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 126.338 O1 C2 F4 126.338
F3 C2 F4 107.324
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability