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	hartrees
Energy at 0K	-47.380086
Energy at 298.15K	-47.382529
HF Energy	-47.380086
Nuclear repulsion energy	16.199945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2992	2867	66.74
2	A₁	1117	1071	16.22
3	A₁	645	618	22.58
4	E	3071	2943	44.66
4	E	3071	2943	44.65
5	E	1465	1404	7.47
5	E	1465	1404	7.47
6	E	480	460	212.63
6	E	480	460	212.67

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.589
C2	0.000	0.000	0.388
H3	0.000	1.015	0.813
H4	-0.879	-0.508	0.813
H5	0.879	-0.508	0.813

	Li1	C2	H3	H4	H5
Li1		1.9772	2.6082	2.6082	2.6082
C2	1.9772		1.1007	1.1007	1.1007
H3	2.6082	1.1007		1.7585	1.7585
H4	2.6082	1.1007	1.7585		1.7585
H5	2.6082	1.1007	1.7585	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.730	Li1	C2	H4	112.730
Li1	C2	H5	112.730	H3	C2	H4	106.025
H3	C2	H5	106.025	H4	C2	H5	106.025

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

using model chemistry: B3PW91/6-31G**

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	0.367
2	C	-0.640
3	H	0.091
4	H	0.091
5	H	0.091

	x	y	z	Total
	0.000	0.000	-5.200	5.200
CHELPG
AIM
ESP

<r²>	18.697
(<r²>)^1/2	4.324

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

using model chemistry: B3PW91/6-31G**

States and conformations

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