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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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=FULLultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-1195.812049
Energy at 298.15K 
HF Energy-1195.486714
Nuclear repulsion energy350.797401
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=FULLultrafine/aug-cc-pVDZ
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 1792 1724 151.00      
2 A1 1025 986 176.72      
3 A1 618 595 2.89      
4 A1 431 415 0.85      
5 A1 257 247 0.19      
6 A2 155 149 0.00      
7 B1 584 562 5.58      
8 B1 322 310 0.02      
9 B2 1305 1256 141.11      
10 B2 980 943 129.66      
11 B2 456 439 0.38      
12 B2 184 177 2.29      

Unscaled Zero Point Vibrational Energy (zpe) 4054.1 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 3901.2 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=FULLultrafine/aug-cc-pVDZ
ABC
0.08467 0.07216 0.03896

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.100
C2 0.000 0.000 -0.237
F3 0.000 1.095 1.845
F4 0.000 -1.095 1.845
Cl5 0.000 1.482 -1.129
Cl6 0.000 -1.482 -1.129

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33731.32401.32402.67662.6766
C21.33732.35212.35211.72941.7294
F31.32402.35212.18972.99873.9346
F41.32402.35212.18973.93462.9987
Cl52.67661.72942.99873.93462.9634
Cl62.67661.72943.93462.99872.9634

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 121.043 C1 C2 Cl6 121.043
C2 C1 F3 124.215 C2 C1 F4 124.215
F3 C1 F4 111.570 Cl5 C2 Cl6 117.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability