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	hartrees
Energy at 0K	-47.023413
Energy at 298.15K	-47.025815
HF Energy	-47.023413
Nuclear repulsion energy	16.140167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	3072	91.73
2	A₁	1184	1184	0.28
3	A₁	630	630	38.60
4	E	3129	3129	80.17
4	E	3129	3129	80.17
5	E	1530	1530	3.36
5	E	1530	1530	3.36
6	E	447	447	160.54
6	E	447	447	160.53

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.605
C2	0.000	0.000	0.394
H3	0.000	1.015	0.818
H4	-0.879	-0.508	0.818
H5	0.879	-0.508	0.818

	Li1	C2	H3	H4	H5
Li1		1.9993	2.6270	2.6270	2.6270
C2	1.9993		1.0999	1.0999	1.0999
H3	2.6270	1.0999		1.7581	1.7581
H4	2.6270	1.0999	1.7581		1.7581
H5	2.6270	1.0999	1.7581	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.651	Li1	C2	H4	112.651
Li1	C2	H5	112.651	H3	C2	H4	106.113
H3	C2	H5	106.113	H4	C2	H5	106.113

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

using model chemistry: ROHF/aug-cc-pVDZ

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	0.230
2	C	0.368
3	H	-0.199
4	H	-0.199
5	H	-0.199

	x	y	z	Total
	0.000	0.000	-6.025	6.025
CHELPG
AIM
ESP

<r²>	18.880
(<r²>)^1/2	4.345

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

using model chemistry: ROHF/aug-cc-pVDZ

States and conformations

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