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

using model chemistry: QCISD(T)=FULL/cc-pVQZ

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(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-238.196915
Energy at 298.15K 
HF Energy-237.380530
Nuclear repulsion energy70.514829
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(T)=FULL/cc-pVQZ
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' 3161 3161 0.00      
2 A' 1194 1194 0.00      
3 A' 1031 1031 0.00      
4 A' 557 557 0.00      
5 A" 1361 1361 0.00      
6 A" 1218 1218 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4260.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4260.7 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 QCISD(T)=FULL/cc-pVQZ
ABC
2.26530 0.36955 0.32256

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.506 0.000
H2 -0.717 1.291 0.000
F3 0.030 -0.240 1.091
F4 0.030 -0.240 -1.091

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08331.32201.3220
H21.08332.02302.0230
F31.32202.02302.1818
F41.32202.02302.1818

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 114.142 H2 C1 F4 114.142
F3 C1 F4 111.219
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability