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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-138.714978
Energy at 298.15K-138.716316
HF Energy-138.405591
Nuclear repulsion energy31.946958
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/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' 3208 3020 13.90      
2 A' 1537 1447 11.30      
3 A' 1203 1132 92.80      
4 A' 728 686 23.66      
5 A" 3358 3161 23.63      
6 A" 1207 1136 8.67      

Unscaled Zero Point Vibrational Energy (zpe) 5620.2 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 5290.9 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/6-31G**
ABC
8.79900 1.01246 0.91913

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.032 0.663 0.000
F2 0.032 -0.689 0.000
H3 -0.239 1.109 0.946
H4 -0.239 1.109 -0.946

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.35171.08021.0802
F21.35172.04932.0493
H31.08022.04931.8917
H41.08022.04931.8917

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 114.386 F2 C1 H4 114.386
H3 C1 H4 122.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability