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	hartrees
Energy at 0K	-47.390446
Energy at 298.15K	-47.392845
HF Energy	-47.390446
Nuclear repulsion energy	16.258339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3003	3003	55.17
2	A₁	1115	1115	6.95
3	A₁	662	662	24.77
4	E	3076	3076	46.34
4	E	3076	3076	46.44
5	E	1461	1461	8.03
5	E	1461	1461	8.01
6	E	447	447	203.10
6	E	447	447	202.89

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.577
C2	0.000	0.000	0.384
H3	0.000	1.014	0.809
H4	-0.879	-0.507	0.809
H5	0.879	-0.507	0.809

	Li1	C2	H3	H4	H5
Li1		1.9616	2.5927	2.5927	2.5927
C2	1.9616		1.0996	1.0996	1.0996
H3	2.5927	1.0996		1.7571	1.7571
H4	2.5927	1.0996	1.7571		1.7571
H5	2.5927	1.0996	1.7571	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.702	Li1	C2	H4	112.702
Li1	C2	H5	112.702	H3	C2	H4	106.056
H3	C2	H5	106.056	H4	C2	H5	106.056

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	0.200
2	C	-0.507
3	H	0.102
4	H	0.102
5	H	0.102

	x	y	z	Total
	0.000	0.000	-5.384	5.384
CHELPG
AIM
ESP

	x	y	z
x	4.364	0.000	0.000
y	0.000	4.366	0.001
z	0.000	0.001	5.583

<r²>	18.489
(<r²>)^1/2	4.300

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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