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: MP4/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/cc-pVDZ
 hartrees
Energy at 0K-47.213222
Energy at 298.15K-47.215559
HF Energy-47.020669
Nuclear repulsion energy15.962067
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/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 2975 2876        
2 A1 1090 1054        
3 A1 603 583        
4 E 3056 2955        
4 E 3056 2955        
5 E 1443 1395        
5 E 1442 1394        
6 E 430 416        
6 E 430 416        

Unscaled Zero Point Vibrational Energy (zpe) 7262.6 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 7022.2 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/cc-pVDZ
ABC
5.28757 0.72670 0.72670

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.620
C2 0.000 0.000 0.396
H3 0.000 1.027 0.828
H4 -0.889 -0.513 0.828
H5 0.889 -0.513 0.828

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.01622.65462.65462.6546
C22.01621.11391.11391.1139
H32.65461.11391.77861.7786
H42.65461.11391.77861.7786
H52.65461.11391.77861.7786

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 112.802 Li1 C2 H4 112.802
Li1 C2 H5 112.802 H3 C2 H4 105.944
H3 C2 H5 105.944 H4 C2 H5 105.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability