return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)=FULL/daug-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)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-47.309877
Energy at 298.15K-47.312210
HF Energy-47.036967
Nuclear repulsion energy16.304839
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)=FULL/daug-cc-pVTZ
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 2994 2994        
2 A1 1097 1097        
3 A1 645 645        
4 E 3026 3026        
4 E 3026 3026        
5 E 1456 1456        
5 E 1455 1455        
6 E 418 418        
6 E 418 418        

Unscaled Zero Point Vibrational Energy (zpe) 7267.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7267.1 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 CCSD(T)=FULL/daug-cc-pVTZ
ABC
5.45888 0.76915 0.76915

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.573
C2 0.000 0.000 0.383
H3 0.000 1.011 0.808
H4 -0.875 -0.505 0.808
H5 0.875 -0.505 0.808

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li11.95612.58692.58692.5869
C21.95611.09641.09641.0964
H32.58691.09641.75051.7505
H42.58691.09641.75051.7505
H52.58691.09641.75051.7505

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 112.818 Li1 C2 H4 112.818
Li1 C2 H5 112.818 H3 C2 H4 105.926
H3 C2 H5 105.926 H4 C2 H5 105.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability