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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-7.496062
Energy at 298.15K-7.498549
HF Energy-7.391698
Nuclear repulsion energy8.261815
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/CEP-121G
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 2888 2818 108.02      
2 A1 1172 1144 4.75      
3 A1 602 588 16.05      
4 E 2991 2920 67.19      
4 E 2991 2920 67.19      
5 E 1483 1447 2.11      
5 E 1483 1447 2.11      
6 E 510 498 222.39      
6 E 510 498 222.39      

Unscaled Zero Point Vibrational Energy (zpe) 7314.8 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 7139.2 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/CEP-121G
ABC
5.22731 0.74132 0.74132

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.602
C2 0.000 0.000 0.396
H3 0.000 1.033 0.809
H4 -0.894 -0.516 0.809
H5 0.894 -0.516 0.809

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li11.99822.62282.62282.6228
C21.99821.11221.11221.1122
H32.62281.11221.78881.7888
H42.62281.11221.78881.7888
H52.62281.11221.78881.7888

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 111.778 Li1 C2 H4 111.778
Li1 C2 H5 111.778 H3 C2 H4 107.069
H3 C2 H5 107.069 H4 C2 H5 107.069
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability