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

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-136.959769
Energy at 298.15K-136.961074
HF Energy-136.937982
Nuclear repulsion energy31.587036
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 B2PLYP=FULL/STO-3G
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' 3339 3339 1.99      
2 A' 1646 1646 7.73      
3 A' 1330 1330 19.07      
4 A' 757 757 16.45      
5 A" 3515 3515 8.65      
6 A" 1217 1217 13.62      

Unscaled Zero Point Vibrational Energy (zpe) 5901.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5901.6 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 B2PLYP=FULL/STO-3G
ABC
8.65631 0.98832 0.90062

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.036 0.664 0.000
F2 0.036 -0.697 0.000
H3 -0.271 1.145 0.946
H4 -0.271 1.145 -0.946

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.36021.10481.1048
F21.36022.09282.0928
H31.10482.09281.8922
H41.10482.09281.8922

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 115.814 F2 C1 H4 115.814
H3 C1 H4 117.813
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability