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All results from a given calculation for CH2F (fluoromethyl radical)

using model chemistry: QCISD(TQ)=FULL/cc-pVTZ

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(TQ)=FULL/cc-pVTZ
 hartrees
Energy at 0K-138.914958
Energy at 298.15K 
HF Energy-138.461237
Nuclear repulsion energy32.266441
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(TQ)=FULL/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD(TQ)=FULL/cc-pVTZ
ABC
8.92262 1.03655 0.93614

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.026 0.653 0.000
F2 0.026 -0.682 0.000
H3 -0.192 1.108 0.949
H4 -0.192 1.108 -0.949

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33501.07481.0748
F21.33502.03742.0374
H31.07482.03741.8988
H41.07482.03741.8988

picture of fluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 H3 115.013 F2 C1 H4 115.013
H3 C1 H4 124.095
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability