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

using model chemistry: B2PLYP=FULL/Def2TZVPP

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=FULL/Def2TZVPP
 hartrees
Energy at 0K-313.001179
Energy at 298.15K 
HF Energy-312.697646
Nuclear repulsion energy119.575601
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=FULL/Def2TZVPP
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 1960 1960 451.62 8.97 0.20 0.33
2 A1 969 969 59.82 7.42 0.07 0.13
3 A1 583 583 5.59 1.21 0.75 0.86
4 B1 782 782 35.19 0.62 0.75 0.86
5 B2 1243 1243 424.88 0.75 0.75 0.86
6 B2 619 619 6.62 2.40 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3077.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3077.6 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=FULL/Def2TZVPP
ABC
0.39286 0.39063 0.19587

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.316
C2 0.000 0.000 0.144
F3 0.000 1.063 -0.633
F4 0.000 -1.063 -0.633

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17222.22002.2200
C21.17221.31641.3164
F32.22001.31642.1254
F42.22001.31642.1254

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 126.169 O1 C2 F4 126.169
F3 C2 F4 107.662
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability