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All results from a given calculation for CH3Li (methyl lithium)

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-46.873376
Energy at 298.15K-46.875883
HF Energy-46.751988
Nuclear repulsion energy15.976391
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/3-21G
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 2941 2878        
2 A1 1189 1163        
3 A1 624 611        
4 E 3012 2949        
4 E 3012 2948        
5 E 1547 1514        
5 E 1546 1513        
6 E 518 507        
6 E 518 507        

Unscaled Zero Point Vibrational Energy (zpe) 7453.3 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 7295.3 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/3-21G
ABC
5.26882 0.71888 0.71888

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.629
C2 0.000 0.000 0.407
H3 0.000 1.029 0.814
H4 -0.891 -0.514 0.814
H5 0.891 -0.514 0.814

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.03592.65062.65062.6506
C22.03591.10631.10631.1063
H32.65061.10631.78181.7818
H42.65061.10631.78181.7818
H52.65061.10631.78181.7818

picture of methyl lithium state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Li1 C2 H3 111.584 Li1 C2 H4 111.584
Li1 C2 H5 111.584 H3 C2 H4 107.278
H3 C2 H5 107.278 H4 C2 H5 107.278
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability