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All results from a given calculation for CH3 (Methyl radical)

using model chemistry: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 2A1
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-39.755349
Energy at 298.15K-39.756528
HF Energy-39.577537
Nuclear repulsion energy9.697008
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 CCD/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1' 3148 2939 0.00      
2 A2" 499 465 76.81      
3 E' 3330 3109 3.50      
3 E' 3330 3109 3.50      
4 E' 1440 1345 2.26      
4 E' 1440 1345 2.26      

Unscaled Zero Point Vibrational Energy (zpe) 6593.4 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 6156.2 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 CCD/cc-pVTZ
ABC
9.61721 9.61721 4.80860

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.000 1.077 0.000
H3 0.933 -0.538 0.000
H4 -0.933 -0.538 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 H4
C11.07681.07681.0768
H21.07681.86511.8651
H31.07681.86511.8651
H41.07681.86511.8651

picture of Methyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 120.000 H2 C1 H4 120.000
H3 C1 H4 120.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability