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

using model chemistry: MP3=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 MP3=FULL/3-21G
 hartrees
Energy at 0K-46.866486
Energy at 298.15K-46.869011
HF Energy-46.752205
Nuclear repulsion energy16.032298
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 MP3=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 2986 2986 81.08      
2 A1 1212 1212 28.94      
3 A1 639 639 10.31      
4 E 3054 3054 50.79      
4 E 3054 3054 50.79      
5 E 1563 1563 6.88      
5 E 1563 1563 6.88      
6 E 523 523 273.41      
6 E 523 523 273.41      

Unscaled Zero Point Vibrational Energy (zpe) 7558.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7558.3 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 MP3=FULL/3-21G
ABC
5.30470 0.72459 0.72459

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.622
C2 0.000 0.000 0.405
H3 0.000 1.025 0.812
H4 -0.888 -0.513 0.812
H5 0.888 -0.513 0.812

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.02742.64102.64102.6410
C22.02741.10291.10291.1029
H32.64101.10291.77571.7757
H42.64101.10291.77571.7757
H52.64101.10291.77571.7757

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 111.628 Li1 C2 H4 111.628
Li1 C2 H5 111.628 H3 C2 H4 107.231
H3 C2 H5 107.231 H4 C2 H5 107.232
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability