return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHFCl2 (fluorodichloromethane)

using model chemistry: MP2/cc-pV(T+d)Z

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-pV(T+d)Z
 hartrees
Energy at 0K-1057.761090
Energy at 298.15K 
Nuclear repulsion energy211.879402
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-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pV(T+d)Z
ABC
0.23302 0.11049 0.07846

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.178 0.519 0.000
H2 -1.073 1.128 0.000
F3 0.908 1.314 0.000
Cl4 -0.178 -0.473 1.452
Cl5 -0.178 -0.473 -1.452

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4 Cl5
C11.08301.34601.75861.7586
H21.08301.99002.33952.3395
F31.34601.99002.54602.5460
Cl41.75862.33952.54602.9049
Cl51.75862.33952.54602.9049

picture of fluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.544 H2 C1 Cl4 108.485
H2 C1 Cl5 108.485 F3 C1 Cl4 109.468
F3 C1 Cl5 109.468 Cl4 C1 Cl5 111.363
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability