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

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-47.209231
Energy at 298.15K-47.211577
HF Energy-47.020718
Nuclear repulsion energy15.976657
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/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 2985 2827 84.82      
2 A1 1102 1044 27.91      
3 A1 606 574 22.24      
4 E 3059 2898 58.36      
4 E 3059 2898 58.36      
5 E 1450 1374 7.99      
5 E 1450 1374 7.99      
6 E 433 410 186.41      
6 E 433 410 186.41      

Unscaled Zero Point Vibrational Energy (zpe) 7288.6 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 6904.5 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/cc-pVDZ
ABC
5.29514 0.72817 0.72817

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.618
C2 0.000 0.000 0.396
H3 0.000 1.026 0.827
H4 -0.889 -0.513 0.827
H5 0.889 -0.513 0.827

Atom - Atom Distances (Å)
  Li1 C2 H3 H4 H5
Li12.01432.65182.65182.6518
C22.01431.11291.11291.1129
H32.65181.11291.77731.7773
H42.65181.11291.77731.7773
H52.65181.11291.77731.7773

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 112.779 Li1 C2 H4 112.779
Li1 C2 H5 112.779 H3 C2 H4 105.970
H3 C2 H5 105.970 H4 C2 H5 105.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability