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

using model chemistry: MP4=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-39.725720
Energy at 298.15K-39.726896
HF Energy-39.565504
Nuclear repulsion energy9.566522
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=FULL/aug-cc-pVDZ
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' 3128 3050        
2 A2" 497 485        
3 E' 3320 3237        
3 E' 3319 3237        
4 E' 1415 1380        
4 E' 1415 1380        

Unscaled Zero Point Vibrational Energy (zpe) 6546.6 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 6384.2 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 MP4=FULL/aug-cc-pVDZ
ABC
9.36917 9.36917 4.68458

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.000 1.091 0.000
H3 0.945 -0.545 0.000
H4 -0.945 -0.545 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 H4
C11.09101.09101.0910
H21.09101.88961.8896
H31.09101.88961.8896
H41.09101.88961.8896

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