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

using model chemistry: QCISD(TQ)=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-138.931191
Energy at 298.15K-138.932457
HF Energy-138.459159
Nuclear repulsion energy32.258807
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/6-311+G(3df,2p)
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' 3162 3162        
2 A' 1486 1486        
3 A' 1201 1201        
4 A' 585 585        
5 A" 3317 3317        
6 A" 1189 1189        

Unscaled Zero Point Vibrational Energy (zpe) 5469.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5469.7 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(TQ)=FULL/6-311+G(3df,2p)
ABC
8.83058 1.03811 0.93703

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.653 0.000
F2 0.027 -0.681 0.000
H3 -0.200 1.105 0.953
H4 -0.200 1.105 -0.953

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33411.07881.0788
F21.33412.03722.0372
H31.07882.03721.9058
H41.07882.03721.9058

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 114.779 F2 C1 H4 114.779
H3 C1 H4 124.090
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability