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

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-47.188465
Energy at 298.15K-47.190905
HF Energy-47.015328
Nuclear repulsion energy16.094185
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/6-31G*
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 2998 2883        
2 A1 1153 1109        
3 A1 611 587        
4 E 3082 2963        
4 E 3082 2963        
5 E 1511 1453        
5 E 1511 1453        
6 E 490 471        
6 E 490 471        

Unscaled Zero Point Vibrational Energy (zpe) 7463.0 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7176.4 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 MP4=FULL/6-31G*
ABC
5.34059 0.73584 0.73584

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.609
C2 0.000 0.000 0.399
H3 0.000 1.022 0.812
H4 -0.885 -0.511 0.812
H5 0.885 -0.511 0.812

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.00822.62832.62832.6283
C22.00821.10221.10221.1022
H32.62831.10221.76971.7697
H42.62831.10221.76971.7697
H52.62831.10221.76971.7697

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 112.028 Li1 C2 H4 112.028
Li1 C2 H5 112.028 H3 C2 H4 106.798
H3 C2 H5 106.798 H4 C2 H5 106.798
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability