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	hartrees
Energy at 0K	-47.024065
Energy at 298.15K	-47.026457
HF Energy	-47.024065
Nuclear repulsion energy	16.149308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	3070	93.76
2	A₁	1182	1182	0.47
3	A₁	631	631	40.75
4	E	3126	3126	83.07
4	E	3126	3126	83.07
5	E	1529	1529	3.41
5	E	1529	1529	3.41
6	E	439	439	156.72
6	E	439	439	156.71

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.603
C2	0.000	0.000	0.393
H3	0.000	1.015	0.817
H4	-0.879	-0.508	0.817
H5	0.879	-0.508	0.817

	Li1	C2	H3	H4	H5
Li1		1.9965	2.6242	2.6242	2.6242
C2	1.9965		1.0998	1.0998	1.0998
H3	2.6242	1.0998		1.7581	1.7581
H4	2.6242	1.0998	1.7581		1.7581
H5	2.6242	1.0998	1.7581	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.642	Li1	C2	H4	112.642
Li1	C2	H5	112.642	H3	C2	H4	106.122
H3	C2	H5	106.122	H4	C2	H5	106.122

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

using model chemistry: ROHF/daug-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	-0.415
2	C	0.623
3	H	-0.069
4	H	-0.069
5	H	-0.069

	x	y	z	Total
	0.000	0.000	-6.017	6.017
CHELPG
AIM
ESP

<r²>	18.858
(<r²>)^1/2	4.343

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

using model chemistry: ROHF/daug-cc-pVDZ

States and conformations

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