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

using model chemistry: CCSD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-138.793624
Energy at 298.15K-138.794942
HF Energy-138.413451
Nuclear repulsion energy32.272426
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 CCSD/6-31G(2df,p)
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' 3180 3007 10.53      
2 A' 1513 1431 7.86      
3 A' 1233 1166 94.59      
4 A' 675 638 30.81      
5 A" 3328 3146 12.74      
6 A" 1209 1143 8.60      

Unscaled Zero Point Vibrational Energy (zpe) 5568.9 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 5265.4 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 CCSD/6-31G(2df,p)
ABC
8.80260 1.03904 0.93963

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.652 0.000
F2 0.030 -0.680 0.000
H3 -0.225 1.105 0.949
H4 -0.225 1.105 -0.949

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33221.08201.0820
F21.33222.03762.0376
H31.08202.03761.8982
H41.08202.03761.8982

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 114.742 F2 C1 H4 114.742
H3 C1 H4 122.609
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability