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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-237.731570
Energy at 298.15K-237.732817
HF Energy-237.261543
Nuclear repulsion energy69.587909
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 CCSD(T)/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' 3156 3036        
2 A' 1191 1146        
3 A' 1061 1021        
4 A' 535 514        
5 A" 1388 1336        
6 A" 1221 1174        

Unscaled Zero Point Vibrational Energy (zpe) 4275.5 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 4113.4 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 CCSD(T)/6-31G*
ABC
2.21650 0.35922 0.31393

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.513 0.000
H2 -0.733 1.295 0.000
F3 0.031 -0.243 1.106
F4 0.031 -0.243 -1.106

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.09301.34001.3400
H21.09302.04262.0426
F31.34002.04262.2128
F41.34002.04262.2128

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 113.798 H2 C1 F4 113.798
F3 C1 F4 111.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability