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 CHF2 (difluoromethyl radical)

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 2A
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-237.888649
Energy at 298.15K-237.889925
HF Energy-237.362061
Nuclear repulsion energy70.175434
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' 3211 3044 24.63      
2 A' 1195 1133 108.65      
3 A' 1089 1032 9.57      
4 A' 560 531 5.72      
5 A" 1389 1316 65.04      
6 A" 1213 1150 269.15      

Unscaled Zero Point Vibrational Energy (zpe) 4328.3 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4102.8 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
2.24958 0.36556 0.31936

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 0.030 0.509 0.000
H2 -0.727 1.286 0.000
F3 0.030 -0.241 1.097
F4 0.030 -0.241 -1.097

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08491.32891.3289
H21.08492.02692.0269
F31.32892.02692.1935
F41.32892.02692.1935

picture of difluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 113.841 H2 C1 F4 113.841
F3 C1 F4 111.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability