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

using model chemistry: ROMP2/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 ROMP2/cc-pVDZ
 hartrees
Energy at 0K-39.690652
Energy at 298.15K-39.691758
HF Energy-39.559416
Nuclear repulsion energy9.579158
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 ROMP2/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1' 3179 3179        
2 A2" 416 416        
3 E' 3383 3383        
3 E' 3383 3383        
4 E' 1428 1428        
4 E' 1427 1427        

Unscaled Zero Point Vibrational Energy (zpe) 6607.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6607.9 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 ROMP2/cc-pVDZ
ABC
9.39394 9.39394 4.69697

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/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 1.090 0.000
H3 0.944 -0.545 0.000
H4 -0.944 -0.545 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 H4
C11.08951.08951.0895
H21.08951.88711.8871
H31.08951.88711.8871
H41.08951.88711.8871

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