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

using model chemistry: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 2A1
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-39.706617
Energy at 298.15K-39.707741
HF Energy-39.566928
Nuclear repulsion energy9.647962
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 MP4/6-311G*
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' 3122 2994        
2 A2" 437 419        
3 E' 3308 3172        
3 E' 3307 3172        
4 E' 1433 1374        
4 E' 1432 1374        

Unscaled Zero Point Vibrational Energy (zpe) 6519.1 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6251.9 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 MP4/6-311G*
ABC
9.51094 9.51094 4.75547

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.000 1.083 0.000
H3 0.938 -0.541 0.000
H4 -0.938 -0.541 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 H4
C11.08281.08281.0828
H21.08281.87551.8755
H31.08281.87551.8755
H41.08281.87551.8755

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