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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-7.535007
Energy at 298.15K-7.537360
HF Energy-7.393730
Nuclear repulsion energy8.236170
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/CEP-31G*
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 3021 2868 66.80      
2 A1 1116 1059 5.09      
3 A1 556 528 17.84      
4 E 3123 2965 55.47      
4 E 3123 2965 55.47      
5 E 1492 1416 1.69      
5 E 1492 1416 1.69      
6 E 461 438 223.30      
6 E 461 438 223.30      

Unscaled Zero Point Vibrational Energy (zpe) 7421.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7046.4 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/CEP-31G*
ABC
5.22635 0.71115 0.71115

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.638
C2 0.000 0.000 0.410
H3 0.000 1.033 0.818
H4 -0.894 -0.516 0.818
H5 0.894 -0.516 0.818

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.04762.66362.66362.6636
C22.04761.11031.11041.1104
H32.66361.11031.78901.7890
H42.66361.11041.78901.7890
H52.66361.11041.78901.7890

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 111.531 Li1 C2 H4 111.531
Li1 C2 H5 111.531 H3 C2 H4 107.335
H3 C2 H5 107.335 H4 C2 H5 107.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability