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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: B2PLYP=FULL/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=FULL/3-21G*
 hartrees
Energy at 0K-1152.147662
Energy at 298.15K-1152.148828
HF Energy-1151.940389
Nuclear repulsion energy299.169623
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/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 1101 1101 255.92 1.63 0.72 0.83
2 A1 619 619 25.89 6.40 0.00 0.01
3 A1 423 423 0.35 10.37 0.22 0.37
4 A1 262 262 0.01 3.87 0.66 0.80
5 A2 304 304 0.00 2.34 0.75 0.86
6 B1 820 820 443.53 2.50 0.75 0.86
7 B1 405 405 0.66 5.34 0.75 0.86
8 B2 1222 1222 158.93 0.53 0.75 0.86
9 B2 410 410 3.68 2.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2782.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2782.3 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/3-21G*
ABC
0.13119 0.08496 0.07241

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.344
F2 0.000 1.113 1.138
F3 0.000 -1.113 1.138
Cl4 1.471 0.000 -0.663
Cl5 -1.471 0.000 -0.663

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.36701.36701.78331.7833
F21.36702.22572.57862.5786
F31.36702.22572.57862.5786
Cl41.78332.57862.57862.9423
Cl51.78332.57862.57862.9423

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 108.995 F2 C1 Cl4 109.161
F2 C1 Cl5 109.161 F3 C1 Cl4 109.161
F3 C1 Cl5 109.161 Cl4 C1 Cl5 111.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability