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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

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-1158.030100
Energy at 298.15K-1158.031423
HF Energy-1157.582871
Nuclear repulsion energy303.864163
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 1103 1103 300.75 1.58 0.75 0.85
2 A1 668 668 12.39 6.21 0.01 0.01
3 A1 455 455 0.35 6.90 0.18 0.31
4 A1 261 261 0.07 2.46 0.64 0.78
5 A2 322 322 0.00 1.22 0.75 0.86
6 B1 898 898 394.84 3.01 0.75 0.86
7 B1 436 436 0.16 3.60 0.75 0.86
8 B2 1162 1162 214.25 0.91 0.75 0.86
9 B2 438 438 0.16 1.32 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2871.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2871.2 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
0.13686 0.08724 0.07387

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)
C1 0.000 0.000 0.337
F2 0.000 1.077 1.122
F3 0.000 -1.077 1.122
Cl4 1.460 0.000 -0.654
Cl5 -1.460 0.000 -0.654

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.33321.33321.76441.7644
F21.33322.15472.53892.5389
F31.33322.15472.53892.5389
Cl41.76442.53892.53892.9205
Cl51.76442.53892.53892.9205

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.820 F2 C1 Cl4 109.307
F2 C1 Cl5 109.307 F3 C1 Cl4 109.307
F3 C1 Cl5 109.307 Cl4 C1 Cl5 111.710
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability