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

using model chemistry: QCISD(T)/cc-pCVTZ

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(T)/cc-pCVTZ
 hartrees
Energy at 0K-39.762040
Energy at 298.15K-39.763218
HF Energy-39.577632
Nuclear repulsion energy9.675446
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(T)/cc-pCVTZ
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' 3121 3121        
2 A2" 496 496        
3 E' 3302 3302        
3 E' 3302 3302        
4 E' 1427 1427        
4 E' 1427 1427        

Unscaled Zero Point Vibrational Energy (zpe) 6536.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6536.8 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(T)/cc-pCVTZ
ABC
9.58377 9.58377 4.79188

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pCVTZ

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
H2 0.000 1.079 0.000
H3 0.934 -0.539 0.000
H4 -0.934 -0.539 0.000

Atom - Atom Distances (Å)
  C1 H2 H3 H4
C11.07871.07871.0787
H21.07871.86831.8683
H31.07871.86831.8683
H41.07871.86831.8683

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