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

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 2A1
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-39.688916
Energy at 298.15K-39.690025
HF Energy-39.558870
Nuclear repulsion energy9.667706
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 MP3=FULL/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 A1' 3204 3007 0.00      
2 A2" 421 395 93.39      
3 E' 3386 3177 5.50      
3 E' 3386 3177 5.50      
4 E' 1469 1379 2.46      
4 E' 1469 1379 2.46      

Unscaled Zero Point Vibrational Energy (zpe) 6668.0 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 6256.6 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 MP3=FULL/6-31G*
ABC
9.55917 9.55917 4.77959

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.000 1.080 0.000
H3 0.935 -0.540 0.000
H4 -0.935 -0.540 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 H4
C11.08011.08011.0801
H21.08011.87071.8707
H31.08011.87071.8707
H41.08011.87071.8707

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
Charges, Dipole, Quadrupole and Polarizability