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

using model chemistry: MP4/daug-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/daug-cc-pVDZ
 hartrees
Energy at 0K-47.227240
Energy at 298.15K-47.229514
HF Energy-47.023704
Nuclear repulsion energy15.979743
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/daug-cc-pVDZ
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 2945 2945        
2 A1 1080 1080        
3 A1 599 599        
4 E 3024 3024        
4 E 3024 3024        
5 E 1420 1420        
5 E 1420 1420        
6 E 396 396        
6 E 396 396        

Unscaled Zero Point Vibrational Energy (zpe) 7152.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7152.0 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/daug-cc-pVDZ
ABC
5.29079 0.72934 0.72934

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.617
C2 0.000 0.000 0.395
H3 0.000 1.027 0.826
H4 -0.889 -0.513 0.826
H5 0.889 -0.513 0.826

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.01242.65002.65002.6500
C22.01241.11321.11321.1132
H32.65001.11321.77811.7781
H42.65001.11321.77811.7781
H52.65001.11321.77811.7781

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 112.759 Li1 C2 H4 112.759
Li1 C2 H5 112.759 H3 C2 H4 105.993
H3 C2 H5 105.993 H4 C2 H5 105.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability