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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: MP2/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-1157.031175
Energy at 298.15K-1157.032557
HF Energy-1155.884818
Nuclear repulsion energy305.463584
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 MP2/aug-cc-pVQZ
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 1061 281.96 2.54 0.52 0.69
2 A1 679 645 10.10 9.86 0.01 0.01
3 A1 467 444 0.05 6.73 0.12 0.21
4 A1 267 253 0.10 1.36 0.59 0.74
5 A2 326 309 0.00 0.83 0.75 0.86
6 B1 933 886 373.39 2.65 0.75 0.86
7 B1 446 424 0.03 2.30 0.75 0.86
8 B2 1171 1112 194.62 1.57 0.75 0.86
9 B2 444 421 0.08 0.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2924.6 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 2777.4 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 MP2/aug-cc-pVQZ
ABC
0.13770 0.08841 0.07486

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.334
F2 0.000 1.076 1.118
F3 0.000 -1.076 1.118
Cl4 1.448 0.000 -0.651
Cl5 -1.448 0.000 -0.651

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.33111.33111.75151.7515
F21.33112.15112.52672.5267
F31.33112.15112.52672.5267
Cl41.75152.52672.52672.8968
Cl51.75152.52672.52672.8968

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.803 F2 C1 Cl4 109.346
F2 C1 Cl5 109.346 F3 C1 Cl4 109.346
F3 C1 Cl5 109.346 Cl4 C1 Cl5 111.575
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability