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	hartrees
Energy at 0K	-47.386893
Energy at 298.15K	-47.389279
HF Energy	-47.386893
Nuclear repulsion energy	16.214804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2957	2847	80.77
2	A₁	1149	1106	0.60
3	A₁	631	607	30.23
4	E	3019	2907	61.03
4	E	3019	2907	61.02
5	E	1478	1423	1.97
5	E	1478	1423	1.97
6	E	447	430	187.70
6	E	447	430	187.71

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.586
C2	0.000	0.000	0.382
H3	0.000	1.010	0.822
H4	-0.875	-0.505	0.822
H5	0.875	-0.505	0.822

	Li1	C2	H3	H4	H5
Li1		1.9687	2.6117	2.6117	2.6117
C2	1.9687		1.1017	1.1017	1.1017
H3	2.6117	1.1017		1.7497	1.7497
H4	2.6117	1.1017	1.7497		1.7497
H5	2.6117	1.1017	1.7497	1.7497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	113.522	Li1	C2	H4	113.522
Li1	C2	H5	113.522	H3	C2	H4	105.134
H3	C2	H5	105.134	H4	C2	H5	105.134

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

using model chemistry: B3PW91/6-311G*

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	0.499
2	C	-1.074
3	H	0.192
4	H	0.192
5	H	0.192

	x	y	z	Total
	0.000	0.000	-5.527	5.527
CHELPG
AIM
ESP

<r²>	18.663
(<r²>)^1/2	4.320

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

using model chemistry: B3PW91/6-311G*

States and conformations

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