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

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-237.873623
Energy at 298.15K-237.874897
HF Energy-237.277989
Nuclear repulsion energy70.534220
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(2df,p)
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' 3169 3003 28.18      
2 A' 1220 1156 76.42      
3 A' 1061 1005 12.46      
4 A' 557 528 4.34      
5 A" 1403 1329 92.76      
6 A" 1255 1189 155.57      

Unscaled Zero Point Vibrational Energy (zpe) 4332.2 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 4104.3 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(2df,p)
ABC
2.27354 0.36933 0.32262

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.504 0.000
H2 -0.723 1.292 0.000
F3 0.030 -0.240 1.091
F4 0.030 -0.240 -1.091

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08941.32061.3206
H21.08942.02542.0254
F31.32062.02542.1823
F41.32062.02542.1823

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 114.026 H2 C1 F4 114.026
F3 C1 F4 111.431
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability