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

using model chemistry: G3MP2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at G3MP2
 hartrees
Energy at 0K-47.264493
Energy at 298.15K-47.259991
HF Energy-47.015544
Nuclear repulsion energy16.196718
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 HF/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 3111 2932 95.56      
2 A1 1262 1189 4.23      
3 A1 656 618 29.22      
4 E 3163 2980 83.73      
4 E 3163 2980 83.73      
5 E 1606 1513 4.89      
5 E 1606 1513 4.89      
6 E 508 479 192.15      
6 E 508 479 192.15      

Unscaled Zero Point Vibrational Energy (zpe) 7791.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7341.6 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 MP2=FULL/6-31G*
ABC
5.37672 0.73889 0.73889

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.606
C2 0.000 0.000 0.399
H3 0.000 1.018 0.807
H4 -0.882 -0.509 0.807
H5 0.882 -0.509 0.807

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.00562.61962.61962.6196
C22.00561.09701.09701.0970
H32.61961.09701.76381.7638
H42.61961.09701.76381.7638
H52.61961.09701.76381.7638

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 112.599 Li1 C2 H4 112.599
Li1 C2 H5 112.599 H3 C2 H4 106.170
H3 C2 H5 106.170 H4 C2 H5 106.170
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability