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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-237.732567
Energy at 298.15K-237.733826
HF Energy-237.263955
Nuclear repulsion energy69.714726
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 QCISD/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' 3209 3021 36.75      
2 A' 1199 1128 83.61      
3 A' 1075 1012 12.71      
4 A' 540 508 5.35      
5 A" 1405 1323 93.88      
6 A" 1235 1162 171.99      

Unscaled Zero Point Vibrational Energy (zpe) 4330.7 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 4076.9 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 QCISD/6-31G**
ABC
2.22616 0.36037 0.31496

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.513 0.000
H2 -0.729 1.290 0.000
F3 0.030 -0.242 1.105
F4 0.030 -0.242 -1.105

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08671.33801.3380
H21.08672.03592.0359
F31.33802.03592.2093
F41.33802.03592.2093

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 113.795 H2 C1 F4 113.795
F3 C1 F4 111.291
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability