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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-46.490256
Energy at 298.15K-46.492831
HF Energy-46.420497
Nuclear repulsion energy15.999013
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/STO-3G
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 3343 2915 8.92      
2 A1 1391 1213 133.73      
3 A1 651 568 0.50      
4 E 3496 3048 2.52      
4 E 3496 3048 2.52      
5 E 1743 1520 19.62      
5 E 1743 1520 19.62      
6 E 642 559 333.06      
6 E 642 559 333.06      

Unscaled Zero Point Vibrational Energy (zpe) 8573.5 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 7475.3 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/STO-3G
ABC
5.35904 0.71503 0.71503

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.635
C2 0.000 0.000 0.406
H3 0.000 1.020 0.823
H4 -0.883 -0.510 0.823
H5 0.883 -0.510 0.823

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.04032.66112.66112.6611
C22.04031.10221.10221.1022
H32.66111.10221.76671.7667
H42.66111.10221.76671.7667
H52.66111.10221.76671.7667

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 112.265 Li1 C2 H4 112.265
Li1 C2 H5 112.265 H3 C2 H4 106.538
H3 C2 H5 106.538 H4 C2 H5 106.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability