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	hartrees
Energy at 0K	-47.318642
Energy at 298.15K	-47.321004
HF Energy	-47.318642
Nuclear repulsion energy	16.123792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2987	2872	71.30
2	A₁	1077	1036	14.56
3	A₁	634	610	23.25
4	E	3068	2950	39.46
4	E	3068	2950	39.45
5	E	1419	1365	6.04
5	E	1419	1365	6.04
6	E	436	420	190.43
6	E	436	420	190.44

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.592
C2	0.000	0.000	0.386
H3	0.000	1.020	0.820
H4	-0.884	-0.510	0.820
H5	0.884	-0.510	0.820

	Li1	C2	H3	H4	H5
Li1		1.9775	2.6186	2.6186	2.6186
C2	1.9775		1.1089	1.1089	1.1089
H3	2.6186	1.1089		1.7673	1.7673
H4	2.6186	1.1089	1.7673		1.7673
H5	2.6186	1.1089	1.7673	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	113.045	Li1	C2	H4	113.045
Li1	C2	H5	113.045	H3	C2	H4	105.673
H3	C2	H5	105.673	H4	C2	H5	105.673

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

using model chemistry: PBE1PBE/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	0.245
2	C	-0.327
3	H	0.028
4	H	0.028
5	H	0.028

	x	y	z	Total
	0.000	0.000	-5.417	5.417
CHELPG
AIM
ESP

<r²>	18.834
(<r²>)^1/2	4.340

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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