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	hartrees
Energy at 0K	-47.382440
Energy at 298.15K	-47.384730
HF Energy	-47.382440
Nuclear repulsion energy	16.001435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2902	2902	113.01
2	A₁	1039	1039	26.56
3	A₁	583	583	16.18
4	E	2979	2979	48.84
4	E	2978	2978	48.87
5	E	1387	1387	6.94
5	E	1387	1387	6.94
6	E	416	416	170.75
6	E	416	416	170.81

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.617
C2	0.000	0.000	0.395
H3	0.000	1.024	0.826
H4	-0.887	-0.512	0.826
H5	0.887	-0.512	0.826

	Li1	C2	H3	H4	H5
Li1		2.0119	2.6488	2.6488	2.6488
C2	2.0119		1.1109	1.1109	1.1109
H3	2.6488	1.1109		1.7736	1.7736
H4	2.6488	1.1109	1.7736		1.7736
H5	2.6488	1.1109	1.7736	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.822	Li1	C2	H4	112.822
Li1	C2	H5	112.822	H3	C2	H4	105.922
H3	C2	H5	105.922	H4	C2	H5	105.922

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

using model chemistry: B97D3/aug-cc-pVDZ

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	0.216
2	C	0.674
3	H	-0.297
4	H	-0.297
5	H	-0.297

	x	y	z	Total
	0.000	0.000	-5.609	5.609
CHELPG
AIM
ESP

	x	y	z
x	5.818	0.000	0.000
y	0.000	5.820	-0.000
z	0.000	-0.000	9.017

<r²>	19.479
(<r²>)^1/2	4.414

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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