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

using model chemistry: MP2/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-47.259137
Energy at 298.15K-47.261499
HF Energy-47.039470
Nuclear repulsion energy16.243790
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/cc-pVQZ
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 3020 2865 52.48      
2 A1 1088 1032 0.37      
3 A1 630 598 35.76      
4 E 3105 2945 40.92      
4 E 3105 2945 40.92      
5 E 1456 1381 5.02      
5 E 1456 1381 5.02      
6 E 435 413 164.62      
6 E 435 413 164.62      

Unscaled Zero Point Vibrational Energy (zpe) 7365.2 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 6985.2 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/cc-pVQZ
ABC
5.46945 0.75165 0.75165

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.593
C2 0.000 0.000 0.391
H3 0.000 1.010 0.812
H4 -0.874 -0.505 0.812
H5 0.874 -0.505 0.812

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li11.98362.60792.60792.6079
C21.98361.09391.09391.0939
H32.60791.09391.74881.7488
H42.60791.09391.74881.7488
H52.60791.09391.74881.7488

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 112.631 Li1 C2 H4 112.631
Li1 C2 H5 112.631 H3 C2 H4 106.135
H3 C2 H5 106.135 H4 C2 H5 106.135
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability