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

using model chemistry: MP4=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-47.298333
Energy at 298.15K-47.300672
HF Energy-47.036440
Nuclear repulsion energy16.277053
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=FULL/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 2989 2878        
2 A1 1103 1062        
3 A1 638 614        
4 E 3041 2928        
4 E 3041 2928        
5 E 1466 1412        
5 E 1465 1411        
6 E 417 402        
6 E 417 401        

Unscaled Zero Point Vibrational Energy (zpe) 7288.4 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 7018.0 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=FULL/cc-pVTZ
ABC
5.47318 0.76057 0.76057

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.583
C2 0.000 0.000 0.386
H3 0.000 1.009 0.811
H4 -0.874 -0.505 0.811
H5 0.874 -0.505 0.811

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li11.96912.59792.59792.5979
C21.96911.09501.09501.0950
H32.59791.09501.74821.7482
H42.59791.09501.74821.7482
H52.59791.09501.74821.7482

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 112.821 Li1 C2 H4 112.821
Li1 C2 H5 112.821 H3 C2 H4 105.924
H3 C2 H5 105.924 H4 C2 H5 105.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability