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

using model chemistry: ROMP2/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-237.819014
Energy at 298.15K-237.820251
HF Energy-237.292834
Nuclear repulsion energy69.326798
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/aug-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' 3202 3202        
2 A' 1145 1145        
3 A' 1038 1038        
4 A' 530 530        
5 A" 1327 1327        
6 A" 1159 1159        

Unscaled Zero Point Vibrational Energy (zpe) 4200.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4200.2 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/aug-cc-pVDZ
ABC
2.17789 0.35781 0.31216

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.519 0.000
H2 -0.738 1.300 0.000
F3 0.031 -0.245 1.108
F4 0.031 -0.245 -1.108

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.09611.34631.3463
H21.09612.05132.0513
F31.34632.05132.2170
F41.34632.05132.2170

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 113.861 H2 C1 F4 113.861
F3 C1 F4 110.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.092      
2 H -0.093      
3 F -0.499      
4 F -0.499      


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> 37.084
(<r2>)1/2 6.090