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

using model chemistry: CISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-236.275072
Energy at 298.15K-236.276313
HF Energy-235.978515
Nuclear repulsion energy68.380573
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/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' 3223 3012 32.72      
2 A' 1169 1093 74.94      
3 A' 1025 957 11.17      
4 A' 525 490 9.33      
5 A" 1446 1352 74.36      
6 A" 1258 1176 114.41      

Unscaled Zero Point Vibrational Energy (zpe) 4323.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4039.7 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/3-21G*
ABC
2.20153 0.34308 0.30064

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.513 0.000
H2 -0.684 1.330 0.000
F3 0.028 -0.245 1.133
F4 0.028 -0.245 -1.133

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08341.36321.3632
H21.08342.06642.0664
F31.36322.06642.2660
F41.36322.06642.2660

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 114.777 H2 C1 F4 114.777
F3 C1 F4 112.431
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability