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	hartrees
Energy at 0K	-47.015544
Energy at 298.15K	-47.018053
HF Energy	-47.015544
Nuclear repulsion energy	16.196125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3111	2770	95.51
2	A₁	1263	1124	4.24
3	A₁	656	584	29.24
4	E	3163	2816	83.78
4	E	3163	2816	83.78
5	E	1606	1430	4.90
5	E	1606	1430	4.90
6	E	508	453	192.14
6	E	508	453	192.14

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.606
C2	0.000	0.000	0.395
H3	0.000	1.009	0.815
H4	-0.874	-0.505	0.815
H5	0.874	-0.505	0.815

	Li1	C2	H3	H4	H5
Li1		2.0006	2.6230	2.6230	2.6230
C2	2.0006		1.0934	1.0934	1.0934
H3	2.6230	1.0934		1.7483	1.7483
H4	2.6230	1.0934	1.7483		1.7483
H5	2.6230	1.0934	1.7483	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.609	Li1	C2	H4	112.609
Li1	C2	H5	112.609	H3	C2	H4	106.159
H3	C2	H5	106.159	H4	C2	H5	106.159

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

using model chemistry: ROHF/6-31G*

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	0.429
2	C	-0.781
3	H	0.117
4	H	0.117
5	H	0.117

	x	y	z	Total
	0.000	0.000	-5.720	5.720
CHELPG
AIM
ESP

<r²>	18.686
(<r²>)^1/2	4.323

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

using model chemistry: ROHF/6-31G*

States and conformations

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