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

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-47.225997
Energy at 298.15K-47.228309
HF Energy-47.023040
Nuclear repulsion energy15.965243
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 MP4/6-31G*
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 2997 2928        
2 A1 1154 1127        
3 A1 614 600        
4 E 3080 3009        
4 E 3080 3009        
5 E 1511 1476        
5 E 1510 1475        
6 E 494 482        
6 E 494 482        

Unscaled Zero Point Vibrational Energy (zpe) 7466.5 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 7294.1 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 MP4/aug-cc-pVDZ
ABC
5.29344 0.72647 0.72647

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.620
C2 0.000 0.000 0.396
H3 0.000 1.026 0.828
H4 -0.889 -0.513 0.828
H5 0.889 -0.513 0.828

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.01672.65482.65482.6548
C22.01671.11341.11341.1134
H32.65481.11341.77761.7776
H42.65481.11341.77761.7776
H52.65481.11341.77761.7776

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 112.816 Li1 C2 H4 112.816
Li1 C2 H5 112.816 H3 C2 H4 105.929
H3 C2 H5 105.929 H4 C2 H5 105.929
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability