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All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-1052.388459
Energy at 298.15K-1052.390344
HF Energy-1051.911316
Nuclear repulsion energy207.850664
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 MP2/3-21G*
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' 3225 3068 5.98      
2 A' 1382 1315 16.88      
3 A' 1102 1049 110.85      
4 A' 722 687 48.65      
5 A' 432 411 3.50      
6 A' 283 269 0.52      
7 A" 1342 1277 54.29      
8 A" 746 710 247.70      
9 A" 346 330 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 4790.5 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 4557.2 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 MP2/3-21G*
ABC
0.22150 0.10726 0.07571

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.186 0.531 0.000
H2 -1.089 1.131 0.000
F3 0.947 1.341 0.000
Cl4 -0.186 -0.482 1.474
Cl5 -0.186 -0.482 -1.474

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08381.39241.78831.7883
H21.08382.04622.36392.3639
F31.39242.04622.60332.6033
Cl41.78832.36392.60332.9471
Cl51.78832.36392.60332.9471

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.837 H2 C1 Cl4 108.274
H2 C1 Cl5 108.274 F3 C1 Cl4 109.237
F3 C1 Cl5 109.237 Cl4 C1 Cl5 110.979
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability