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	hartrees
Energy at 0K	-47.405309
Energy at 298.15K	-47.407651
HF Energy	-47.405309
Nuclear repulsion energy	16.279309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2995	2995	76.36
2	A₁	1099	1099	0.54
3	A₁	644	644	37.00
4	E	3061	3061	52.54
4	E	3061	3061	52.60
5	E	1454	1454	3.56
5	E	1454	1454	3.56
6	E	422	422	166.11
6	E	422	422	165.92

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.579
C2	0.000	0.000	0.386
H3	0.000	1.012	0.807
H4	-0.877	-0.506	0.807
H5	0.877	-0.506	0.807

	Li1	C2	H3	H4	H5
Li1		1.9648	2.5919	2.5919	2.5919
C2	1.9648		1.0963	1.0963	1.0963
H3	2.5919	1.0963		1.7530	1.7530
H4	2.5919	1.0963	1.7530		1.7530
H5	2.5919	1.0963	1.7530	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.605	Li1	C2	H4	112.605
Li1	C2	H5	112.605	H3	C2	H4	106.163
H3	C2	H5	106.163	H4	C2	H5	106.164

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

using model chemistry: wB97X-D/daug-cc-pVTZ

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	-0.020
2	C	-1.086
3	H	0.369
4	H	0.369
5	H	0.369

	x	y	z	Total
	0.000	0.000	-5.774	5.774
CHELPG
AIM
ESP

	x	y	z
x	4.875	0.000	0.000
y	0.000	4.876	0.001
z	0.000	0.001	6.402

<r²>	18.620
(<r²>)^1/2	4.315

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

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

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