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	hartrees
Energy at 0K	-47.325246
Energy at 298.15K	-47.327557
HF Energy	-47.325246
Nuclear repulsion energy	16.186880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2908	2875	81.15
2	A₁	1036	1025	8.81
3	A₁	620	613	20.31
4	E	2975	2942	38.40
4	E	2975	2942	38.40
5	E	1391	1375	4.93
5	E	1391	1375	4.93
6	E	416	411	163.41
6	E	416	411	163.42

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.583
C2	0.000	0.000	0.385
H3	0.000	1.019	0.812
H4	-0.883	-0.510	0.812
H5	0.883	-0.510	0.812

	Li1	C2	H3	H4	H5
Li1		1.9683	2.6033	2.6033	2.6033
C2	1.9683		1.1051	1.1051	1.1051
H3	2.6033	1.1051		1.7654	1.7654
H4	2.6033	1.1051	1.7654		1.7654
H5	2.6033	1.1051	1.7654	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.739	Li1	C2	H4	112.739
Li1	C2	H5	112.739	H3	C2	H4	106.015
H3	C2	H5	106.015	H4	C2	H5	106.015

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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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Number	Element	Mulliken
1	Li	-0.019
2	C	-0.413
3	H	0.144
4	H	0.144
5	H	0.144

	x	y	z	Total
	0.000	0.000	-5.485	5.485
CHELPG
AIM
ESP

	x	y	z
x	5.546	0.000	0.000
y	0.000	5.546	-0.000
z	0.000	-0.000	8.280

<r²>	19.009
(<r²>)^1/2	4.360

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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