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	hartrees
Energy at 0K	-47.039484
Energy at 298.15K	-47.041903
HF Energy	-47.039484
Nuclear repulsion energy	16.271140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	3068	86.17
2	A₁	1195	1195	0.50
3	A₁	644	644	38.49
4	E	3117	3117	78.38
4	E	3117	3117	78.38
5	E	1556	1556	3.56
5	E	1556	1556	3.56
6	E	452	452	163.38
6	E	452	452	163.37

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.592
C2	0.000	0.000	0.391
H3	0.000	1.008	0.809
H4	-0.873	-0.504	0.809
H5	0.873	-0.504	0.809

	Li1	C2	H3	H4	H5
Li1		1.9829	2.6034	2.6034	2.6034
C2	1.9829		1.0912	1.0912	1.0912
H3	2.6034	1.0912		1.7464	1.7464
H4	2.6034	1.0912	1.7464		1.7464
H5	2.6034	1.0912	1.7464	1.7464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.482	Li1	C2	H4	112.482
Li1	C2	H5	112.482	H3	C2	H4	106.300
H3	C2	H5	106.300	H4	C2	H5	106.300

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

using model chemistry: ROHF/cc-pVQZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	Li	0.407
2	C	-0.515
3	H	0.036
4	H	0.036
5	H	0.036

	x	y	z	Total
	0.000	0.000	-5.945	5.945
CHELPG
AIM
ESP

<r²>	18.607
(<r²>)^1/2	4.314

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

using model chemistry: ROHF/cc-pVQZ

States and conformations

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