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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-697.487430
Energy at 298.15K-697.489704
HF Energy-696.831303
Nuclear repulsion energy167.385780
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=FULL/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 A' 3203 3044 29.38      
2 A' 1349 1282 89.99      
3 A' 1144 1087 241.86      
4 A' 829 787 151.09      
5 A' 604 574 7.79      
6 A' 420 399 0.18      
7 A" 1405 1336 37.13      
8 A" 1190 1131 228.84      
9 A" 373 355 1.09      

Unscaled Zero Point Vibrational Energy (zpe) 5257.9 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 4997.1 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=FULL/cc-pVDZ
ABC
0.33822 0.16034 0.11576

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.566 -0.092 0.000
H2 -1.454 0.553 0.000
Cl3 0.884 0.928 0.000
F4 -0.566 -0.876 1.090
F5 -0.566 -0.876 -1.090

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.09711.77271.34321.3432
H21.09712.36782.00472.0047
Cl31.77272.36782.55862.5586
F41.34322.00472.55862.1806
F51.34322.00472.55862.1806

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 108.909 H2 C1 F4 110.064
H2 C1 Cl5 110.064 F3 C1 F4 109.631
F3 C1 Cl5 109.631 F4 C1 Cl5 108.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability