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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-1057.584629
Energy at 298.15K-1057.586631
HF Energy-1056.849701
Nuclear repulsion energy211.783285
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 MP2/6-31G(2df,p)
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 3025 2.92      
2 A' 1372 1296 17.62      
3 A' 1160 1096 162.06      
4 A' 762 720 38.74      
5 A' 468 442 1.50      
6 A' 282 266 0.16      
7 A" 1286 1215 60.31      
8 A" 837 790 231.75      
9 A" 375 354 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 4872.3 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 4601.9 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 MP2/6-31G(2df,p)
ABC
0.23426 0.10995 0.07837

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.177 0.526 0.000
H2 -1.084 1.125 0.000
F3 0.906 1.310 0.000
Cl4 -0.177 -0.473 1.454
Cl5 -0.177 -0.473 -1.454

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08781.33691.76351.7635
H21.08781.99882.34312.3431
F31.33691.99882.54252.5425
Cl41.76352.34312.54252.9072
Cl51.76352.34312.54252.9072

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.625 H2 C1 Cl4 108.179
H2 C1 Cl5 108.179 F3 C1 Cl4 109.408
F3 C1 Cl5 109.408 Cl4 C1 Cl5 111.031
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability