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	hartrees
Energy at 0K	-47.036484
Energy at 298.15K	-47.038912
HF Energy	-47.036484
Nuclear repulsion energy	16.264393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	2762	87.58
2	A₁	1203	1084	0.05
3	A₁	647	583	37.49
4	E	3113	2805	81.54
4	E	3113	2805	81.54
5	E	1558	1404	4.25
5	E	1558	1404	4.25
6	E	455	410	168.43
6	E	455	410	168.44

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	0.810
H4	-0.873	-0.504	0.810
H5	0.873	-0.504	0.810

	Li1	C2	H3	H4	H5
Li1		1.9826	2.6053	2.6053	2.6053
C2	1.9826		1.0920	1.0920	1.0920
H3	2.6053	1.0920		1.7461	1.7461
H4	2.6053	1.0920	1.7461		1.7461
H5	2.6053	1.0920	1.7461	1.7461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.607	Li1	C2	H4	112.607
Li1	C2	H5	112.607	H3	C2	H4	106.162
H3	C2	H5	106.162	H4	C2	H5	106.162

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

using model chemistry: ROHF/cc-pVTZ

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	0.357
2	C	-0.585
3	H	0.076
4	H	0.076
5	H	0.076

	x	y	z	Total
	0.000	0.000	-5.891	5.891
CHELPG
AIM
ESP

<r²>	18.594
(<r²>)^1/2	4.312

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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