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All results from a given calculation for CHF2 (difluoromethyl radical)

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-237.488124
Energy at 298.15K-237.489329
HF Energy-237.187184
Nuclear repulsion energy67.660906
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 CISD/6-31G
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' 3258 3055 18.87      
2 A' 1115 1046 91.37      
3 A' 1014 951 7.17      
4 A' 500 469 11.00      
5 A" 1373 1288 60.21      
6 A" 1184 1111 165.51      

Unscaled Zero Point Vibrational Energy (zpe) 4222.1 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 3959.4 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 CISD/6-31G
ABC
2.12653 0.33743 0.29523

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.527 0.000
H2 -0.710 1.322 0.000
F3 0.030 -0.249 1.142
F4 0.030 -0.249 -1.142

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08531.38091.3809
H21.08532.07812.0781
F31.38092.07812.2843
F41.38092.07812.2843

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 114.304 H2 C1 F4 114.304
F3 C1 F4 111.604
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability