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	hartrees
Energy at 0K	-47.342621
Energy at 298.15K	-47.344958
HF Energy	-47.342621
Nuclear repulsion energy	16.276421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2982	2982	70.17
2	A₁	1082	1082	0.19
3	A₁	636	636	30.94
4	E	3051	3051	44.07
4	E	3051	3051	44.06
5	E	1436	1436	3.60
5	E	1436	1436	3.60
6	E	424	424	161.23
6	E	424	424	161.30

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.577
C2	0.000	0.000	0.384
H3	0.000	1.012	0.809
H4	-0.877	-0.506	0.809
H5	0.877	-0.506	0.809

	Li1	C2	H3	H4	H5
Li1		1.9607	2.5914	2.5914	2.5914
C2	1.9607		1.0980	1.0980	1.0980
H3	2.5914	1.0980		1.7537	1.7537
H4	2.5914	1.0980	1.7537		1.7537
H5	2.5914	1.0980	1.7537	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.756	Li1	C2	H4	112.756
Li1	C2	H5	112.756	H3	C2	H4	105.996
H3	C2	H5	105.996	H4	C2	H5	105.996

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

using model chemistry: HSEh1PBE/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	0.207
2	C	-0.693
3	H	0.162
4	H	0.162
5	H	0.162

	x	y	z	Total
	0.000	0.000	-5.662	5.662
CHELPG
AIM
ESP

	x	y	z
x	4.922	0.000	0.000
y	0.000	4.922	-0.001
z	0.000	-0.001	6.723

<r²>	18.660
(<r²>)^1/2	4.320

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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

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