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

using model chemistry: CCSD(T)/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-47.272157
Energy at 298.15K-47.274506
HF Energy-47.036926
Nuclear repulsion energy16.173239
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 CCSD(T)/aug-cc-pVTZ
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 2957 2868        
2 A1 1093 1060        
3 A1 625 606        
4 E 3024 2933        
4 E 3024 2933        
5 E 1452 1408        
5 E 1451 1407        
6 E 427 415        
6 E 427 414        

Unscaled Zero Point Vibrational Energy (zpe) 7239.7 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 7021.8 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 CCSD(T)/aug-cc-pVTZ
ABC
5.41626 0.74788 0.74788

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.597
C2 0.000 0.000 0.390
H3 0.000 1.015 0.816
H4 -0.879 -0.507 0.816
H5 0.879 -0.507 0.816

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li11.98702.61742.61742.6174
C21.98701.10031.10031.1003
H32.61741.10031.75731.7573
H42.61741.10031.75731.7573
H52.61741.10031.75731.7573

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 112.765 Li1 C2 H4 112.765
Li1 C2 H5 112.765 H3 C2 H4 105.986
H3 C2 H5 105.986 H4 C2 H5 105.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability