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

using model chemistry: ROMP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at ROMP2/cc-pVDZ
 hartrees
Energy at 0K-237.760766
Energy at 298.15K-237.762034
HF Energy-237.274102
Nuclear repulsion energy69.864330
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 ROMP2/cc-pVDZ
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' 3187 3187        
2 A' 1194 1194        
3 A' 1059 1059        
4 A' 552 552        
5 A" 1378 1378        
6 A" 1223 1223        

Unscaled Zero Point Vibrational Energy (zpe) 4296.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4296.7 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 ROMP2/cc-pVDZ
ABC
2.24038 0.36177 0.31633

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.508 0.000
H2 -0.734 1.298 0.000
F3 0.031 -0.241 1.102
F4 0.031 -0.241 -1.102

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.09921.33301.3330
H21.09922.04192.0419
F31.33302.04192.2049
F41.33302.04192.2049

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 113.829 H2 C1 F4 113.829
F3 C1 F4 111.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.476      
2 H 0.062      
3 F -0.269      
4 F -0.269      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 36.548
(<r2>)1/2 6.046