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	hartrees
Energy at 0K	-47.425357
Energy at 298.15K	-47.427706
HF Energy	-47.425357
Nuclear repulsion energy	16.268648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2963	2963	80.78
2	A₁	1087	1087	3.03
3	A₁	628	628	25.60
4	E	3019	3019	44.01
4	E	3019	3019	44.00
5	E	1446	1446	4.09
5	E	1446	1446	4.09
6	E	432	432	161.19
6	E	432	432	161.20

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.580
C2	0.000	0.000	0.387
H3	0.000	1.013	0.807
H4	-0.878	-0.507	0.807
H5	0.878	-0.507	0.807

	Li1	C2	H3	H4	H5
Li1		1.9664	2.5928	2.5928	2.5928
C2	1.9664		1.0970	1.0970	1.0970
H3	2.5928	1.0970		1.7551	1.7551
H4	2.5928	1.0970	1.7551		1.7551
H5	2.5928	1.0970	1.7551	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.524	Li1	C2	H4	112.524
Li1	C2	H5	112.524	H3	C2	H4	106.254
H3	C2	H5	106.254	H4	C2	H5	106.254

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

using model chemistry: B3LYPultrafine/daug-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	0.137
2	C	-0.531
3	H	0.131
4	H	0.131
5	H	0.131

	x	y	z	Total
	0.000	0.000	-5.612	5.612
CHELPG
AIM
ESP

	x	y	z
x	5.107	0.000	0.000
y	0.000	5.107	0.001
z	0.000	0.001	7.359

<r²>	18.824
(<r²>)^1/2	4.339

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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