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	hartrees
Energy at 0K	-47.383630
Energy at 298.15K	-47.386042
HF Energy	-47.383630
Nuclear repulsion energy	16.189687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2999	2855	90.44
2	A₁	1106	1053	0.00
3	A₁	632	601	33.13
4	E	3080	2932	46.44
4	E	3080	2932	46.42
5	E	1459	1389	0.85
5	E	1459	1389	0.86
6	E	466	444	167.42
6	E	466	444	167.51

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.592
C2	0.000	0.000	0.390
H3	0.000	1.016	0.812
H4	-0.880	-0.508	0.812
H5	0.880	-0.508	0.812

	Li1	C2	H3	H4	H5
Li1		1.9822	2.6099	2.6099	2.6099
C2	1.9822		1.1002	1.1002	1.1002
H3	2.6099	1.1002		1.7601	1.7601
H4	2.6099	1.1002	1.7601		1.7601
H5	2.6099	1.1002	1.7601	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.540	Li1	C2	H4	112.540
Li1	C2	H5	112.540	H3	C2	H4	106.235
H3	C2	H5	106.235	H4	C2	H5	106.235

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

using model chemistry: mPW1PW91/6-31+G**

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	0.329
2	C	-0.722
3	H	0.131
4	H	0.131
5	H	0.131

	x	y	z	Total
	0.000	0.000	-5.616	5.616
CHELPG
AIM
ESP

	x	y	z
x	4.545	0.000	0.000
y	0.000	4.546	-0.001
z	0.000	-0.001	6.513

<r²>	18.894
(<r²>)^1/2	4.347

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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