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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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/TZVP
 hartrees
Energy at 0K-237.642760
Energy at 298.15K 
HF Energy-237.454520
Nuclear repulsion energy64.548163
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/TZVP
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 1236 1236 129.81 4.68 0.42 0.59
2 A1 676 676 4.45 1.96 0.37 0.54
3 B2 1120 1120 405.17 5.88 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1515.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1515.5 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/TZVP
ABC
2.91818 0.41533 0.36359

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.597
F2 0.000 1.034 -0.199
F3 0.000 -1.034 -0.199

Atom - Atom Distances (Å)
  C1 F2 F3
C11.30451.3045
F21.30452.0671
F31.30452.0671

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability