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	hartrees
Energy at 0K	-47.026457
Energy at 298.15K	-47.028905
HF Energy	-47.026457
Nuclear repulsion energy	16.226053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	2628	107.06
2	A₁	1256	1075	0.03
3	A₁	644	551	36.54
4	E	3115	2665	102.25
4	E	3115	2665	102.25
5	E	1590	1361	1.82
5	E	1590	1361	1.82
6	E	469	401	172.26
6	E	469	401	172.26

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.599
C2	0.000	0.000	0.389
H3	0.000	1.006	0.820
H4	-0.871	-0.503	0.820
H5	0.871	-0.503	0.820

	Li1	C2	H3	H4	H5
Li1		1.9878	2.6195	2.6195	2.6195
C2	1.9878		1.0943	1.0943	1.0943
H3	2.6195	1.0943		1.7422	1.7422
H4	2.6195	1.0943	1.7422		1.7422
H5	2.6195	1.0943	1.7422	1.7422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	113.189	Li1	C2	H4	113.189
Li1	C2	H5	113.189	H3	C2	H4	105.511
H3	C2	H5	105.511	H4	C2	H5	105.511

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

using model chemistry: ROHF/6-311G*

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	0.538
2	C	-1.061
3	H	0.175
4	H	0.175
5	H	0.175

	x	y	z	Total
	0.000	0.000	-5.904	5.904
CHELPG
AIM
ESP

<r²>	18.659
(<r²>)^1/2	4.320

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

using model chemistry: ROHF/6-311G*

States and conformations

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