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	hartrees
Energy at 0K	-47.290480
Energy at 298.15K	-47.293014
HF Energy	-47.255201
Nuclear repulsion energy	16.159945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3001	3001	82.40
2	A₁	1156	1156	22.54
3	A₁	637	637	7.64
4	E	3086	3086	48.72
4	E	3086	3086	48.71
5	E	1517	1517	5.80
5	E	1517	1517	5.80
6	E	538	538	254.65
6	E	538	538	254.67

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.592
C2	0.000	0.000	0.399
H3	0.000	1.027	0.795
H4	-0.889	-0.514	0.795
H5	0.889	-0.514	0.795

	Li1	C2	H3	H4	H5
Li1		1.9909	2.5993	2.5993	2.5993
C2	1.9909		1.1011	1.1011	1.1011
H3	2.5993	1.1011		1.7789	1.7789
H4	2.5993	1.1011	1.7789		1.7789
H5	2.5993	1.1011	1.7789	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	111.126	Li1	C2	H4	111.126
Li1	C2	H5	111.126	H3	C2	H4	107.767
H3	C2	H5	107.767	H4	C2	H5	107.767

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

using model chemistry: B2PLYP/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	0.389
2	C	-0.694
3	H	0.102
4	H	0.102
5	H	0.102

	x	y	z	Total
	0.000	0.000	-4.946	4.946
CHELPG
AIM
ESP

<r²>	18.995
(<r²>)^1/2	4.358

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

using model chemistry: B2PLYP/6-31G

States and conformations

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