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	hartrees
Energy at 0K	-47.308860
Energy at 298.15K	-47.311224
HF Energy	-47.308860
Nuclear repulsion energy	16.170318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2924	2894	55.38
2	A₁	1046	1035	61.96
3	A₁	628	622	6.44
4	E	3003	2972	30.74
4	E	3003	2972	30.74
5	E	1401	1386	12.26
5	E	1401	1386	12.25
6	E	445	441	215.69
6	E	445	441	215.71

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.582
C2	0.000	0.000	0.385
H3	0.000	1.022	0.812
H4	-0.885	-0.511	0.812
H5	0.885	-0.511	0.812

	Li1	C2	H3	H4	H5
Li1		1.9674	2.6034	2.6034	2.6034
C2	1.9674		1.1073	1.1073	1.1073
H3	2.6034	1.1073		1.7694	1.7694
H4	2.6034	1.1073	1.7694		1.7694
H5	2.6034	1.1073	1.7694	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.693	Li1	C2	H4	112.693
Li1	C2	H5	112.693	H3	C2	H4	106.066
H3	C2	H5	106.066	H4	C2	H5	106.066

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

using model chemistry: PBEPBEultrafine/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	0.138
2	C	-0.466
3	H	0.109
4	H	0.109
5	H	0.109

	x	y	z	Total
	0.000	0.000	-4.857	4.857
CHELPG
AIM
ESP

	x	y	z
x	5.080	0.000	0.000
y	0.000	5.079	-0.000
z	0.000	-0.000	7.898

<r²>	18.917
(<r²>)^1/2	4.349

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

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

States and conformations

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