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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-46.853969
Energy at 298.15K-46.856487
HF Energy-46.752215
Nuclear repulsion energy16.040233
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 MP2/3-21G*
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 3010 2863 65.76      
2 A1 1201 1143 37.24      
3 A1 635 604 8.27      
4 E 3083 2933 43.58      
4 E 3083 2933 43.58      
5 E 1569 1493 8.06      
5 E 1569 1493 8.06      
6 E 522 497 283.25      
6 E 522 497 283.25      

Unscaled Zero Point Vibrational Energy (zpe) 7597.2 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7227.2 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 MP2/3-21G*
ABC
5.30288 0.72387 0.72387

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.623
C2 0.000 0.000 0.407
H3 0.000 1.025 0.809
H4 -0.888 -0.513 0.809
H5 0.888 -0.513 0.809

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.03002.63902.63902.6390
C22.03001.10121.10121.1012
H32.63901.10121.77601.7760
H42.63901.10121.77601.7760
H52.63901.10121.77601.7760

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 111.390 Li1 C2 H4 111.390
Li1 C2 H5 111.390 H3 C2 H4 107.486
H3 C2 H5 107.486 H4 C2 H5 107.486
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability