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	hartrees
Energy at 0K	-47.405517
Energy at 298.15K	-47.407880
HF Energy	-47.405517
Nuclear repulsion energy	16.273920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3001	2866	68.76
2	A₁	1108	1058	0.03
3	A₁	646	617	38.09
4	E	3069	2932	48.89
4	E	3069	2932	48.99
5	E	1456	1391	3.57
5	E	1456	1391	3.56
6	E	431	411	176.24
6	E	431	411	176.12

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.580
C2	0.000	0.000	0.386
H3	0.000	1.012	0.809
H4	-0.876	-0.506	0.809
H5	0.876	-0.506	0.809

	Li1	C2	H3	H4	H5
Li1		1.9663	2.5944	2.5944	2.5944
C2	1.9663		1.0964	1.0964	1.0964
H3	2.5944	1.0964		1.7521	1.7521
H4	2.5944	1.0964	1.7521		1.7521
H5	2.5944	1.0964	1.7521	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.683	Li1	C2	H4	112.683
Li1	C2	H5	112.683	H3	C2	H4	106.078
H3	C2	H5	106.078	H4	C2	H5	106.078

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

using model chemistry: wB97X-D/Def2TZVPP

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	0.734
2	C	-0.975
3	H	0.080
4	H	0.080
5	H	0.080

	x	y	z	Total
	0.000	0.000	-5.754	5.754
CHELPG
AIM
ESP

	x	y	z
x	4.559	0.000	0.000
y	0.000	4.561	0.001
z	0.000	0.001	5.839

<r²>	18.601
(<r²>)^1/2	4.313

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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