return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 2A1
Energy calculated at MP2=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-39.752697
Energy at 298.15K-39.753879
HF Energy-39.576665
Nuclear repulsion energy9.731887
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 MP2=FULL/6-311+G(3df,2p)
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' 3192 3009 0.00 138.87 0.05 0.10
2 A2" 503 474 80.24 0.00 0.75 0.86
3 E' 3383 3189 1.41 24.49 0.75 0.86
3 E' 3383 3189 1.41 24.49 0.75 0.86
4 E' 1446 1363 2.54 0.84 0.75 0.86
4 E' 1446 1363 2.54 0.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6676.5 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 6293.9 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 MP2=FULL/6-311+G(3df,2p)
ABC
9.68651 9.68651 4.84326

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.000 1.073 0.000
H3 0.929 -0.536 0.000
H4 -0.929 -0.536 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 H4
C11.07291.07291.0729
H21.07291.85841.8584
H31.07291.85841.8584
H41.07291.85841.8584

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