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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-47.184287
Energy at 298.15K-47.186702
HF Energy-47.026394
Nuclear repulsion energy16.182383
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 MP2/6-311G*
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 3020 2870 66.85      
2 A1 1165 1107 3.29      
3 A1 624 593 25.37      
4 E 3104 2949 47.47      
4 E 3104 2949 47.47      
5 E 1510 1435 2.14      
5 E 1510 1435 2.14      
6 E 464 441 196.65      
6 E 464 441 196.65      

Unscaled Zero Point Vibrational Energy (zpe) 7481.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 7109.8 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 MP2/6-311G*
ABC
5.43090 0.74587 0.74587

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.484
C2 0.000 0.000 0.418
H3 0.000 1.041 0.648
H4 -0.901 -0.520 0.648
H5 0.901 -0.520 0.648

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li11.90162.37232.37232.3723
C21.90161.06601.06601.0660
H32.37231.06601.80271.8027
H42.37231.06601.80271.8027
H52.37231.06601.80271.8027

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 102.469 Li1 C2 H4 102.469
Li1 C2 H5 102.469 H3 C2 H4 115.472
H3 C2 H5 115.472 H4 C2 H5 115.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability