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	hartrees
Energy at 0K	-47.387154
Energy at 298.15K	-47.389525
HF Energy	-47.387154
Nuclear repulsion energy	16.291952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2994	2994	54.52
2	A₁	1092	1092	0.34
3	A₁	652	652	37.01
4	E	3063	3063	36.42
4	E	3062	3062	37.05
5	E	1449	1449	3.48
5	E	1449	1449	3.29
6	E	436	436	163.19
6	E	436	436	163.98

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.578
C2	0.000	0.000	0.385
H3	0.000	1.011	0.807
H4	-0.876	-0.506	0.807
H5	0.876	-0.506	0.807

	Li1	C2	H3	H4	H5
Li1		1.9629	2.5901	2.5901	2.5901
C2	1.9629		1.0956	1.0956	1.0956
H3	2.5901	1.0956		1.7514	1.7514
H4	2.5901	1.0956	1.7514		1.7514
H5	2.5901	1.0956	1.7514	1.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.637	Li1	C2	H4	112.637
Li1	C2	H5	112.637	H3	C2	H4	106.128
H3	C2	H5	106.128	H4	C2	H5	106.128

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

using model chemistry: M06-2X/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	0.725
2	C	-1.041
3	H	0.105
4	H	0.105
5	H	0.105

	x	y	z	Total
	0.000	0.000	-5.659	5.659
CHELPG
AIM
ESP

	x	y	z
x	4.413	0.000	0.000
y	0.000	4.420	-0.013
z	0.000	-0.013	5.845

<r²>	18.629
(<r²>)^1/2	4.316

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

using model chemistry: M06-2X/Def2TZVPP

States and conformations

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