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

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-47.207390
Energy at 298.15K-47.209793
HF Energy-47.026240
Nuclear repulsion energy16.123736
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)/6-311G*
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 2944 2834        
2 A1 1161 1118        
3 A1 618 595        
4 E 3014 2902        
4 E 3014 2901        
5 E 1494 1438        
5 E 1493 1437        
6 E 459 442        
6 E 459 442        

Unscaled Zero Point Vibrational Energy (zpe) 7328.0 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 7053.9 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 CCSD(T)/6-311G*
ABC
5.38437 0.74404 0.74404

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.601
C2 0.000 0.000 0.391
H3 0.000 1.018 0.819
H4 -0.881 -0.509 0.819
H5 0.881 -0.509 0.819

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li11.99152.62552.62552.6255
C21.99151.10421.10421.1042
H32.62551.10421.76251.7625
H42.62551.10421.76251.7625
H52.62551.10421.76251.7625

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 112.848 Li1 C2 H4 112.848
Li1 C2 H5 112.848 H3 C2 H4 105.894
H3 C2 H5 105.894 H4 C2 H5 105.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability