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

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

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/6-31G**
 hartrees
Energy at 0K-47.193660
Energy at 298.15K-47.196105
HF Energy-47.020963
Nuclear repulsion energy16.203022
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3089 2887 53.67      
2 A1 1143 1068 30.97      
3 A1 617 576 19.01      
4 E 3187 2978 39.84      
4 E 3187 2978 39.84      
5 E 1520 1421 9.40      
5 E 1520 1421 9.40      
6 E 487 455 219.09      
6 E 487 455 219.09      

Unscaled Zero Point Vibrational Energy (zpe) 7618.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7118.6 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/6-31G**
ABC
5.43482 0.74085 0.74085

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

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 0.399
H3 0.000 1.013 0.807
H4 -0.877 -0.506 0.807
H5 0.877 -0.506 0.807

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.00342.61562.61562.6156
C22.00341.09201.09201.0920
H32.61561.09201.75431.7543
H42.61561.09201.75431.7543
H52.61561.09201.75431.7543

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 111.946 Li1 C2 H4 111.946
Li1 C2 H5 111.946 H3 C2 H4 106.887
H3 C2 H5 106.887 H4 C2 H5 106.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability