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	hartrees
Energy at 0K	-47.398056
Energy at 298.15K	-47.400547
HF Energy	-47.398056
Nuclear repulsion energy	16.162358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2967	2852	87.78
2	A₁	1107	1064	1.69
3	A₁	628	604	8.47
4	E	3063	2944	51.09
4	E	3063	2944	51.08
5	E	1481	1424	0.54
5	E	1481	1424	0.54
6	E	520	500	264.10
6	E	520	500	264.11

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.584
C2	0.000	0.000	0.395
H3	0.000	1.030	0.795
H4	-0.892	-0.515	0.795
H5	0.892	-0.515	0.795

	Li1	C2	H3	H4	H5
Li1		1.9795	2.5923	2.5923	2.5923
C2	1.9795		1.1046	1.1046	1.1046
H3	2.5923	1.1046		1.7837	1.7837
H4	2.5923	1.1046	1.7837		1.7837
H5	2.5923	1.1046	1.7837	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	111.205	Li1	C2	H4	111.205
Li1	C2	H5	111.205	H3	C2	H4	107.683
H3	C2	H5	107.683	H4	C2	H5	107.683

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

using model chemistry: B3LYP/SDD

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	0.506
2	C	-1.082
3	H	0.192
4	H	0.192
5	H	0.192

	x	y	z	Total
	0.000	0.000	-5.077	5.077
CHELPG
AIM
ESP

	x	y	z
x	4.494	0.000	0.000
y	0.000	4.494	0.001
z	0.000	0.001	7.177

<r²>	18.905
(<r²>)^1/2	4.348

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

using model chemistry: B3LYP/SDD

States and conformations

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