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	hartrees
Energy at 0K	-47.402533
Energy at 298.15K	-47.404972
HF Energy	-47.402533
Nuclear repulsion energy	16.161805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2972	2849	88.41
2	A₁	1133	1086	41.31
3	A₁	635	609	16.35
4	E	3041	2915	55.97
4	E	3041	2915	55.96
5	E	1483	1422	10.38
5	E	1483	1422	10.38
6	E	479	459	215.34
6	E	479	459	215.33

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.596
C2	0.000	0.000	0.390
H3	0.000	1.016	0.817
H4	-0.880	-0.508	0.817
H5	0.880	-0.508	0.817

	Li1	C2	H3	H4	H5
Li1		1.9857	2.6178	2.6178	2.6178
C2	1.9857		1.1020	1.1020	1.1020
H3	2.6178	1.1020		1.7597	1.7597
H4	2.6178	1.1020	1.7597		1.7597
H5	2.6178	1.1020	1.7597	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.797	Li1	C2	H4	112.797
Li1	C2	H5	112.797	H3	C2	H4	105.950
H3	C2	H5	105.950	H4	C2	H5	105.950

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

using model chemistry: TPSSh/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	0.360
2	C	-0.610
3	H	0.083
4	H	0.083
5	H	0.083

	x	y	z	Total
	0.000	0.000	-5.161	5.161
CHELPG
AIM
ESP

<r²>	18.849
(<r²>)^1/2	4.342

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

using model chemistry: TPSSh/6-31G**

States and conformations

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