return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: B2PLYP=FULL/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-1157.995225
Energy at 298.15K 
HF Energy-1157.585733
Nuclear repulsion energy304.005218
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/cc-pV(T+d)Z
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 1111 1111 300.41 1.50 0.75 0.86
2 A1 671 671 12.78 6.08 0.00 0.01
3 A1 456 456 0.39 6.96 0.19 0.32
4 A1 262 262 0.06 2.56 0.65 0.78
5 A2 323 323 0.00 1.32 0.75 0.86
6 B1 898 898 402.64 2.71 0.75 0.86
7 B1 437 437 0.20 3.58 0.75 0.86
8 B2 1175 1175 214.26 0.61 0.75 0.86
9 B2 439 439 0.27 1.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2884.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2884.5 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/cc-pV(T+d)Z
ABC
0.13699 0.08731 0.07394

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.338
F2 0.000 1.077 1.121
F3 0.000 -1.077 1.121
Cl4 1.460 0.000 -0.653
Cl5 -1.460 0.000 -0.653

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.33151.33151.76471.7647
F21.33152.15382.53772.5377
F31.33152.15382.53772.5377
Cl41.76472.53772.53772.9193
Cl51.76472.53772.53772.9193

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.963 F2 C1 Cl4 109.297
F2 C1 Cl5 109.297 F3 C1 Cl4 109.297
F3 C1 Cl5 109.297 Cl4 C1 Cl5 111.615
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability