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

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-47.240974
Energy at 298.15K-47.243351
HF Energy-47.031696
Nuclear repulsion energy16.210562
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=FULL/6-311G**
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 3025 2870 62.05      
2 A1 1117 1059 3.78      
3 A1 630 598 28.54      
4 E 3110 2951 49.07      
4 E 3110 2951 49.07      
5 E 1468 1392 4.42      
5 E 1468 1392 4.42      
6 E 441 418 180.24      
6 E 441 418 180.24      

Unscaled Zero Point Vibrational Energy (zpe) 7404.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7024.1 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/6-311G**
ABC
5.41292 0.75397 0.75397

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.590
C2 0.000 0.000 0.389
H3 0.000 1.015 0.811
H4 -0.879 -0.507 0.811
H5 0.879 -0.507 0.811

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li11.97912.60642.60642.6064
C21.97911.09901.09901.0990
H32.60641.09901.75791.7579
H42.60641.09901.75791.7579
H52.60641.09901.75791.7579

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 112.558 Li1 C2 H4 112.558
Li1 C2 H5 112.558 H3 C2 H4 106.216
H3 C2 H5 106.216 H4 C2 H5 106.216
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability