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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-47.198326
Energy at 298.15K-47.200724
HF Energy-47.022934
Nuclear repulsion energy16.183202
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/6-31+G**
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 3070 2883 84.72      
2 A1 1116 1048 1.65      
3 A1 606 569 30.02      
4 E 3169 2977 41.78      
4 E 3169 2977 41.78      
5 E 1496 1405 1.55      
5 E 1496 1405 1.55      
6 E 464 436 171.60      
6 E 464 436 171.60      

Unscaled Zero Point Vibrational Energy (zpe) 7524.4 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7066.9 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/6-31+G**
ABC
5.39444 0.74041 0.74041

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.605
C2 0.000 0.000 0.400
H3 0.000 1.017 0.804
H4 -0.880 -0.508 0.804
H5 0.880 -0.508 0.804

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.00492.61412.61412.6141
C22.00491.09371.09371.0937
H32.61411.09371.76091.7609
H42.61411.09371.76091.7609
H52.61411.09371.76091.7609

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 111.640 Li1 C2 H4 111.640
Li1 C2 H5 111.640 H3 C2 H4 107.218
H3 C2 H5 107.218 H4 C2 H5 107.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability