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

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-237.792950
Energy at 298.15K 
HF Energy-237.276573
Nuclear repulsion energy69.733222
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-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' 3146 3017 0.00      
2 A' 1178 1129 0.00      
3 A' 1033 991 0.00      
4 A' 547 525 0.00      
5 A" 1364 1308 0.00      
6 A" 1213 1163 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4240.3 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 4066.4 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 QCISD(T)=FULL/cc-pVDZ
ABC
2.22668 0.36068 0.31525

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.510 0.000
H2 -0.735 1.302 0.000
F3 0.031 -0.242 1.104
F4 0.031 -0.242 -1.104

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.10211.33571.3357
H21.10212.04712.0471
F31.33572.04712.2082
F41.33572.04712.2082

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 113.875 H2 C1 F4 113.875
F3 C1 F4 111.502
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability