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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: B2PLYP=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-1157.843046
Energy at 298.15K-1157.844404
HF Energy-1157.529310
Nuclear repulsion energy303.073531
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/6-311G**
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 1117 1117 348.16 1.26 0.75 0.86
2 A1 670 670 15.43 5.11 0.00 0.00
3 A1 456 456 0.52 8.34 0.24 0.38
4 A1 269 269 0.07 4.35 0.68 0.81
5 A2 329 329 0.00 2.11 0.75 0.86
6 B1 904 904 465.26 2.98 0.75 0.86
7 B1 437 437 0.27 4.62 0.75 0.86
8 B2 1186 1186 254.54 0.13 0.75 0.86
9 B2 439 439 0.64 2.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2903.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2903.5 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=FULL/6-311G**
ABC
0.13702 0.08635 0.07332

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.338
F2 0.000 1.078 1.120
F3 0.000 -1.078 1.120
Cl4 1.470 0.000 -0.653
Cl5 -1.470 0.000 -0.653

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.33221.33221.77231.7723
F21.33222.15632.54292.5429
F31.33222.15632.54292.5429
Cl41.77232.54292.54292.9392
Cl51.77232.54292.54292.9392

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 108.050 F2 C1 Cl4 109.169
F2 C1 Cl5 109.169 F3 C1 Cl4 109.169
F3 C1 Cl5 109.169 Cl4 C1 Cl5 112.032
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability