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

using model chemistry: CISD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-237.946113
Energy at 298.15K 
HF Energy-237.357372
Nuclear repulsion energy71.122310
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/6-311+G(3df,2p)
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' 3259 3004 18.41      
2 A' 1249 1151 104.77      
3 A' 1079 995 8.56      
4 A' 579 533 5.66      
5 A" 1417 1306 79.97      
6 A" 1273 1173 233.21      

Unscaled Zero Point Vibrational Energy (zpe) 4427.1 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 4080.9 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/6-311+G(3df,2p)
ABC
2.29618 0.37646 0.32839

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.502 0.000
H2 -0.714 1.284 0.000
F3 0.030 -0.239 1.081
F4 0.030 -0.239 -1.081

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.07881.31051.3105
H21.07882.00992.0099
F31.31052.00992.1616
F41.31052.00992.1616

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 114.189 H2 C1 F4 114.189
F3 C1 F4 111.126
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability