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	hartrees
Energy at 0K	-47.301802
Energy at 298.15K	-47.304220
HF Energy	-47.301802
Nuclear repulsion energy	16.101611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2929	2887	67.13
2	A₁	1081	1066	60.37
3	A₁	626	617	10.01
4	E	3008	2965	34.56
4	E	3008	2965	34.55
5	E	1443	1422	9.04
5	E	1443	1422	9.04
6	E	480	473	232.17
6	E	480	473	232.18

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.596
C2	0.000	0.000	0.391
H3	0.000	1.025	0.814
H4	-0.887	-0.512	0.814
H5	0.887	-0.512	0.814

	Li1	C2	H3	H4	H5
Li1		1.9864	2.6182	2.6182	2.6182
C2	1.9864		1.1085	1.1085	1.1085
H3	2.6182	1.1085		1.7747	1.7747
H4	2.6182	1.1085	1.7747		1.7747
H5	2.6182	1.1085	1.7747	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.435	Li1	C2	H4	112.435
Li1	C2	H5	112.435	H3	C2	H4	106.352
H3	C2	H5	106.352	H4	C2	H5	106.352

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

using model chemistry: PBEPBE/6-31G*

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	0.331
2	C	-0.737
3	H	0.135
4	H	0.135
5	H	0.135

	x	y	z	Total
	0.000	0.000	-4.757	4.757
CHELPG
AIM
ESP

	x	y	z
x	5.037	0.000	0.000
y	0.000	5.038	0.001
z	0.000	0.001	7.864

<r²>	19.115
(<r²>)^1/2	4.372

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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