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	hartrees
Energy at 0K	-47.110582
Energy at 298.15K	-47.113109
HF Energy	-47.110582
Nuclear repulsion energy	16.169525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2986	2851	63.00
2	A₁	1154	1101	9.07
3	A₁	671	640	14.64
4	E	3062	2923	44.72
4	E	3062	2923	44.72
5	E	1541	1471	4.43
5	E	1541	1471	4.43
6	E	518	494	271.81
6	E	518	494	271.86

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.590
C2	0.000	0.000	0.393
H3	0.000	1.022	0.805
H4	-0.885	-0.511	0.805
H5	0.885	-0.511	0.805

	Li1	C2	H3	H4	H5
Li1		1.9831	2.6042	2.6042	2.6042
C2	1.9831		1.1023	1.1023	1.1023
H3	2.6042	1.1023		1.7709	1.7709
H4	2.6042	1.1023	1.7709		1.7709
H5	2.6042	1.1023	1.7709	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	111.949	Li1	C2	H4	111.949
Li1	C2	H5	111.949	H3	C2	H4	106.884
H3	C2	H5	106.884	H4	C2	H5	106.884

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

using model chemistry: mPW1PW91/3-21G

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	0.421
2	C	-0.930
3	H	0.170
4	H	0.170
5	H	0.170

	x	y	z	Total
	0.000	0.000	-4.879	4.879
CHELPG
AIM
ESP

	x	y	z
x	4.302	0.000	0.000
y	0.000	4.303	-0.001
z	0.000	-0.001	6.343

<r²>	18.784
(<r²>)^1/2	4.334

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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