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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-39.689122
Energy at 298.15K-39.690241
HF Energy-39.558727
Nuclear repulsion energy9.635694
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 QCISD/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' 3157 3006 0.00      
2 A2" 433 412 89.10      
3 E' 3334 3175 7.71      
3 E' 3334 3175 7.71      
4 E' 1454 1385 1.96      
4 E' 1454 1385 1.96      

Unscaled Zero Point Vibrational Energy (zpe) 6582.8 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 6268.8 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 QCISD/6-31G*
ABC
9.49597 9.49597 4.74799

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.084 0.000
H3 0.938 -0.542 0.000
H4 -0.938 -0.542 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 H4
C11.08371.08371.0837
H21.08371.87691.8769
H31.08371.87691.8769
H41.08371.87691.8769

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