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

using model chemistry: MP2/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-47.189360
Energy at 298.15K-47.191714
HF Energy-47.020839
Nuclear repulsion energy16.016441
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-pVDZ
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 3024 2880 65.16      
2 A1 1087 1035 22.98      
3 A1 611 582 23.29      
4 E 3114 2966 43.75      
4 E 3114 2966 43.75      
5 E 1447 1379 7.75      
5 E 1447 1379 7.75      
6 E 437 416 188.46      
6 E 437 416 188.46      

Unscaled Zero Point Vibrational Energy (zpe) 7359.0 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 7009.4 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/cc-pVDZ
ABC
5.31840 0.73104 0.73104

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.615
C2 0.000 0.000 0.396
H3 0.000 1.024 0.824
H4 -0.887 -0.512 0.824
H5 0.887 -0.512 0.824

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.01112.64492.64492.6449
C22.01111.10961.10961.1096
H32.64491.10961.77341.7734
H42.64491.10961.77341.7734
H52.64491.10961.77341.7734

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 112.669 Li1 C2 H4 112.669
Li1 C2 H5 112.669 H3 C2 H4 106.092
H3 C2 H5 106.092 H4 C2 H5 106.092
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability