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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-59.846567
Energy at 298.15K-59.848544
HF Energy-59.294204
Nuclear repulsion energy63.304332
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/CEP-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3222 3058 13.72      
2 A' 1355 1287 24.92      
3 A' 1097 1042 221.50      
4 A' 763 725 46.18      
5 A' 464 441 1.92      
6 A' 283 268 0.19      
7 A" 1303 1238 77.84      
8 A" 851 808 247.33      
9 A" 371 352 0.70      

Unscaled Zero Point Vibrational Energy (zpe) 4854.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4609.2 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 MP2/CEP-31G*
ABC
0.22914 0.10709 0.07642

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.183 0.518 0.000
H2 -1.076 1.157 0.000
F3 0.931 1.317 0.000
Cl4 -0.183 -0.474 1.475
Cl5 -0.183 -0.474 -1.475

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.09871.37051.77791.7779
H21.09872.01392.37402.3740
F31.37052.01392.57372.5737
Cl41.77792.37402.57372.9505
Cl51.77792.37402.57372.9505

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 108.803 H2 C1 Cl4 108.938
H2 C1 Cl5 108.938 F3 C1 Cl4 108.978
F3 C1 Cl5 108.978 Cl4 C1 Cl5 112.151
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability