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	hartrees
Energy at 0K	-47.037065
Energy at 298.15K	-47.039482
HF Energy	-47.037065
Nuclear repulsion energy	16.263928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	3068	87.16
2	A₁	1191	1191	0.97
3	A₁	644	644	39.59
4	E	3117	3117	77.49
4	E	3117	3117	77.49
5	E	1555	1555	3.31
5	E	1555	1555	3.31
6	E	450	450	160.07
6	E	450	450	160.07

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.592
C2	0.000	0.000	0.392
H3	0.000	1.009	0.809
H4	-0.874	-0.504	0.809
H5	0.874	-0.504	0.809

	Li1	C2	H3	H4	H5
Li1		1.9838	2.6042	2.6042	2.6042
C2	1.9838		1.0917	1.0917	1.0917
H3	2.6042	1.0917		1.7475	1.7475
H4	2.6042	1.0917	1.7475		1.7475
H5	2.6042	1.0917	1.7475	1.7475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.453	Li1	C2	H4	112.453
Li1	C2	H5	112.453	H3	C2	H4	106.332
H3	C2	H5	106.332	H4	C2	H5	106.332

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

using model chemistry: ROHF/aug-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	0.252
2	C	-0.966
3	H	0.238
4	H	0.238
5	H	0.238

	x	y	z	Total
	0.000	0.000	-5.972	5.972
CHELPG
AIM
ESP

<r²>	18.640
(<r²>)^1/2	4.317

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

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

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