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

using model chemistry: B2PLYP=FULLultrafine/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/3-21G
 hartrees
Energy at 0K-310.994087
Energy at 298.15K 
HF Energy-310.836235
Nuclear repulsion energy116.586936
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 B2PLYP=FULLultrafine/3-21G
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 1913 1913 285.38 4.62 0.33 0.49
2 A1 941 941 30.38 7.42 0.11 0.20
3 A1 551 551 7.02 1.79 0.75 0.86
4 B1 735 735 35.02 0.87 0.75 0.86
5 B2 1287 1287 329.33 0.39 0.75 0.86
6 B2 611 611 10.57 3.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3018.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3018.4 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 B2PLYP=FULLultrafine/3-21G
ABC
0.37309 0.37144 0.18613

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.346
C2 0.000 0.000 0.149
F3 0.000 1.093 -0.648
F4 0.000 -1.093 -0.648

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.19692.27402.2740
C21.19691.35281.3528
F32.27401.35282.1858
F42.27401.35282.1858

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 126.111 O1 C2 F4 126.111
F3 C2 F4 107.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability