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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-697.077689
Energy at 298.15K-697.079770
HF Energy-696.687229
Nuclear repulsion energy160.968262
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/6-31G
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' 3254 3091 13.85      
2 A' 1346 1279 81.61      
3 A' 1051 999 190.61      
4 A' 747 710 147.92      
5 A' 529 502 14.34      
6 A' 373 355 0.56      
7 A" 1372 1304 22.98      
8 A" 1108 1052 175.17      
9 A" 339 322 2.46      

Unscaled Zero Point Vibrational Energy (zpe) 5059.3 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 4806.8 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/6-31G
ABC
0.31159 0.14843 0.10693

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.599 -0.084 0.000
H2 -1.473 0.560 0.000
Cl3 0.932 0.953 0.000
F4 -0.599 -0.903 1.137
F5 -0.599 -0.903 -1.137

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08571.84841.40131.4013
H21.08572.43662.04872.0487
Cl31.84842.43662.66072.6607
F41.40132.04872.66072.2732
F51.40132.04872.66072.2732

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.529 H2 C1 F4 110.289
H2 C1 Cl5 110.289 F3 C1 F4 109.146
F3 C1 Cl5 109.146 F4 C1 Cl5 108.413
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability