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

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

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/6-31G*
 hartrees
Energy at 0K-312.265165
Energy at 298.15K 
HF Energy-311.610340
Nuclear repulsion energy118.537346
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/6-31G*
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 1995 1879 375.72 8.09 0.29 0.46
2 A1 976 919 55.29 6.90 0.10 0.18
3 A1 576 542 6.45 1.30 0.75 0.86
4 B1 770 726 35.54 0.87 0.75 0.86
5 B2 1296 1221 406.46 0.29 0.75 0.86
6 B2 614 578 8.50 2.80 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3113.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2933.0 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/6-31G*
ABC
0.38784 0.38233 0.19253

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.331
C2 0.000 0.000 0.144
F3 0.000 1.070 -0.640
F4 0.000 -1.070 -0.640

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.18622.24182.2418
C21.18621.32611.3261
F32.24181.32612.1391
F42.24181.32612.1391

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 126.244 O1 C2 F4 126.244
F3 C2 F4 107.512
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability