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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 2A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-39.745167
Energy at 298.15K-39.740883
HF Energy-39.558737
Nuclear repulsion energy9.708652
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 CBS-Q
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' 3263 3263 0.00      
2 A2" 268 268 80.23      
3 E' 3446 3446 10.52      
3 E' 3446 3446 10.52      
4 E' 1527 1527 0.64      
4 E' 1527 1527 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 6737.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6737.8 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 CBS-Q
ABC
9.52043 9.52043 4.76022

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.000 1.076 0.000
H3 0.931 -0.538 0.000
H4 -0.931 -0.538 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 H4
C11.07551.07551.0755
H21.07551.86281.8628
H31.07551.86281.8628
H41.07551.86281.8628

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