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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-46.855857
Energy at 298.15K-46.858377
HF Energy-46.752223
Nuclear repulsion energy16.042951
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/3-21G
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 3010 2874 65.71      
2 A1 1200 1146 37.38      
3 A1 634 605 8.25      
4 E 3084 2945 43.21      
4 E 3084 2945 43.21      
5 E 1569 1498 8.04      
5 E 1569 1498 8.04      
6 E 522 498 283.82      
6 E 522 498 283.82      

Unscaled Zero Point Vibrational Energy (zpe) 7597.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7253.8 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=FULL/3-21G
ABC
5.30412 0.72412 0.72412

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.623
C2 0.000 0.000 0.407
H3 0.000 1.025 0.808
H4 -0.888 -0.513 0.808
H5 0.888 -0.513 0.808

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.02972.63852.63852.6385
C22.02971.10111.10111.1011
H32.63851.10111.77581.7758
H42.63851.10111.77581.7758
H52.63851.10111.77581.7758

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 111.382 Li1 C2 H4 111.382
Li1 C2 H5 111.382 H3 C2 H4 107.495
H3 C2 H5 107.495 H4 C2 H5 107.495
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability