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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-697.785063
Energy at 298.15K-697.787342
HF Energy-696.931932
Nuclear repulsion energy168.227161
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/cc-pVTZ
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' 3192 3031 15.01      
2 A' 1355 1286 70.37      
3 A' 1143 1085 225.41      
4 A' 831 789 149.07      
5 A' 607 576 6.50      
6 A' 421 399 0.16      
7 A" 1403 1332 17.06      
8 A" 1174 1115 222.61      
9 A" 373 354 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 5248.7 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 4983.7 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/cc-pVTZ
ABC
0.34179 0.16189 0.11690

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.563 -0.090 0.000
H2 -1.443 0.544 0.000
Cl3 0.880 0.924 0.000
F4 -0.563 -0.873 1.085
F5 -0.563 -0.873 -1.085

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08421.76301.33771.3377
H21.08422.35341.98931.9893
Cl31.76302.35342.54642.5464
F41.33771.98932.54642.1692
F51.33771.98932.54642.1692

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.162 H2 C1 F4 110.003
H2 C1 Cl5 110.003 F3 C1 F4 109.657
F3 C1 Cl5 109.657 F4 C1 Cl5 108.345
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability