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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-1045.262360
Energy at 298.15K-1045.264156
HF Energy-1045.166261
Nuclear repulsion energy202.791072
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/STO-3G
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' 3373 2941 0.94      
2 A' 1424 1242 52.85      
3 A' 1260 1098 57.56      
4 A' 770 671 38.87      
5 A' 459 401 8.83      
6 A' 265 231 3.08      
7 A" 1328 1158 67.42      
8 A" 910 794 128.59      
9 A" 360 314 0.72      

Unscaled Zero Point Vibrational Energy (zpe) 5074.4 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 4424.4 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/STO-3G
ABC
0.21356 0.10092 0.07165

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.177 0.559 0.000
H2 -1.143 1.134 0.000
F3 0.915 1.389 0.000
Cl4 -0.177 -0.500 1.521
Cl5 -0.177 -0.500 -1.521

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.12381.37181.85291.8529
H21.12382.07342.43202.4320
F31.37182.07342.65942.6594
Cl41.85292.43202.65943.0410
Cl51.85292.43202.65943.0410

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 111.985 H2 C1 Cl4 107.010
H2 C1 Cl5 107.010 F3 C1 Cl4 110.226
F3 C1 Cl5 110.226 Cl4 C1 Cl5 110.292
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability