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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-1157.983093
Energy at 298.15K-1157.984442
HF Energy-1157.570477
Nuclear repulsion energy304.392136
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/6-311+G(3df,2p)
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 1101 1101 284.90 2.59 0.58 0.74
2 A1 671 671 10.92 9.60 0.01 0.02
3 A1 459 459 0.25 7.67 0.13 0.22
4 A1 265 265 0.14 1.63 0.58 0.74
5 A2 325 325 0.00 0.88 0.75 0.86
6 B1 904 904 384.94 3.09 0.75 0.86
7 B1 440 440 0.05 2.69 0.75 0.86
8 B2 1155 1155 198.63 1.68 0.75 0.86
9 B2 440 440 0.05 0.83 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2880.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2880.0 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 B2PLYP=FULL/6-311+G(3df,2p)
ABC
0.13757 0.08741 0.07412

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.335
F2 0.000 1.076 1.119
F3 0.000 -1.076 1.119
Cl4 1.459 0.000 -0.651
Cl5 -1.459 0.000 -0.651

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.33091.33091.76121.7612
F21.33092.15152.53362.5336
F31.33092.15152.53362.5336
Cl41.76122.53362.53362.9181
Cl51.76122.53362.53362.9181

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.855 F2 C1 Cl4 109.256
F2 C1 Cl5 109.256 F3 C1 Cl4 109.256
F3 C1 Cl5 109.256 Cl4 C1 Cl5 111.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability