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

using model chemistry: MP4/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/daug-cc-pVTZ
 hartrees
Energy at 0K-47.272504
Energy at 298.15K-47.274843
HF Energy-47.036970
Nuclear repulsion energy16.166002
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 MP4/daug-cc-pVTZ
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 2959 2959        
2 A1 1087 1087        
3 A1 622 622        
4 E 3031 3031        
4 E 3031 3031        
5 E 1450 1450        
5 E 1449 1449        
6 E 428 428        
6 E 428 428        

Unscaled Zero Point Vibrational Energy (zpe) 7242.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7242.6 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 MP4/daug-cc-pVTZ
ABC
5.41523 0.74626 0.74626

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.599
C2 0.000 0.000 0.391
H3 0.000 1.015 0.816
H4 -0.879 -0.507 0.816
H5 0.879 -0.507 0.816

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li11.98962.61952.61952.6195
C21.98961.10031.10031.1003
H32.61951.10031.75751.7575
H42.61951.10031.75751.7575
H52.61951.10031.75751.7575

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 112.745 Li1 C2 H4 112.745
Li1 C2 H5 112.745 H3 C2 H4 106.009
H3 C2 H5 106.009 H4 C2 H5 106.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability