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

using model chemistry: MP2=FULL/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 MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-237.826604
Energy at 298.15K-237.827844
HF Energy-237.295649
Nuclear repulsion energy69.367802
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 MP2=FULL/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' 3208 3109 17.89      
2 A' 1147 1112 98.08      
3 A' 1045 1013 4.17      
4 A' 531 515 4.37      
5 A" 1331 1290 40.35      
6 A" 1162 1126 271.02      

Unscaled Zero Point Vibrational Energy (zpe) 4211.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4082.1 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 MP2=FULL/aug-cc-pVDZ
ABC
2.18112 0.35822 0.31256

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.519 0.000
H2 -0.740 1.297 0.000
F3 0.031 -0.245 1.108
F4 0.031 -0.245 -1.108

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.09521.34551.3455
H21.09522.04912.0491
F31.34552.04912.2157
F41.34552.04912.2157

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 113.785 H2 C1 F4 113.785
F3 C1 F4 110.840
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability