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

using model chemistry: MP3=FULL/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 MP3=FULL/6-311G**
 hartrees
Energy at 0K-47.259423
Energy at 298.15K-47.261801
HF Energy-47.031669
Nuclear repulsion energy16.220298
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 MP3=FULL/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 3018 3018 75.89      
2 A1 1135 1135 2.12      
3 A1 637 637 31.34      
4 E 3091 3091 59.99      
4 E 3091 3091 59.99      
5 E 1474 1474 3.92      
5 E 1474 1474 3.92      
6 E 438 438 174.16      
6 E 438 438 174.16      

Unscaled Zero Point Vibrational Energy (zpe) 7397.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7397.6 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 MP3=FULL/6-311G**
ABC
5.41598 0.75754 0.75754

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.586
C2 0.000 0.000 0.387
H3 0.000 1.015 0.812
H4 -0.879 -0.507 0.812
H5 0.879 -0.507 0.812

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li11.97282.60352.60352.6035
C21.97281.10001.10001.1000
H32.60351.10001.75741.7574
H42.60351.10001.75741.7574
H52.60351.10001.75741.7574

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 112.722 Li1 C2 H4 112.722
Li1 C2 H5 112.722 H3 C2 H4 106.034
H3 C2 H5 106.034 H4 C2 H5 106.034
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability