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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-39.756259
Energy at 298.15K-39.757437
HF Energy-39.577502
Nuclear repulsion energy9.685182
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 CCSD/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' 3135 2950        
2 A2" 497 468        
3 E' 3315 3120        
3 E' 3315 3120        
4 E' 1436 1351        
4 E' 1436 1351        

Unscaled Zero Point Vibrational Energy (zpe) 6566.3 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 6180.2 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 CCSD/cc-pVTZ
ABC
9.60307 9.60307 4.80153

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.078 0.000
H3 0.933 -0.539 0.000
H4 -0.933 -0.539 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 H4
C11.07761.07761.0776
H21.07761.86641.8664
H31.07761.86641.8664
H41.07761.86641.8664

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