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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-697.609813
Energy at 298.15K-697.612097
HF Energy-696.918450
Nuclear repulsion energy167.632651
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/TZVP
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' 3213 3046 17.52      
2 A' 1389 1317 89.69      
3 A' 1135 1076 241.02      
4 A' 836 793 154.19      
5 A' 610 579 7.30      
6 A' 424 402 0.29      
7 A" 1419 1345 24.38      
8 A" 1156 1096 254.01      
9 A" 375 355 0.81      

Unscaled Zero Point Vibrational Energy (zpe) 5279.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5004.0 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/TZVP
ABC
0.34026 0.16045 0.11599

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.563 -0.091 0.000
H2 -1.451 0.534 0.000
Cl3 0.881 0.931 0.000
F4 -0.563 -0.878 1.087
F5 -0.563 -0.878 -1.087

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08521.76871.34261.3426
H21.08522.36541.99091.9909
Cl31.76872.36542.55732.5573
F41.34261.99092.55732.1743
F51.34261.99092.55732.1743

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.621 H2 C1 F4 109.725
H2 C1 Cl5 109.725 F3 C1 F4 109.805
F3 C1 Cl5 109.805 F4 C1 Cl5 108.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability