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	hartrees
Energy at 0K	-47.309426
Energy at 298.15K	-47.311709
HF Energy	-47.309426
Nuclear repulsion energy	16.049800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2907	2889	85.90
2	A₁	1021	1015	14.40
3	A₁	606	602	19.16
4	E	2986	2968	38.63
4	E	2986	2968	38.63
5	E	1363	1355	5.79
5	E	1363	1355	5.79
6	E	408	405	166.69
6	E	408	405	166.72

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.599
C2	0.000	0.000	0.389
H3	0.000	1.026	0.822
H4	-0.888	-0.513	0.822
H5	0.888	-0.513	0.822

	Li1	C2	H3	H4	H5
Li1		1.9882	2.6298	2.6298	2.6298
C2	1.9882		1.1135	1.1135	1.1135
H3	2.6298	1.1135		1.7766	1.7766
H4	2.6298	1.1135	1.7766		1.7766
H5	2.6298	1.1135	1.7766	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.902	Li1	C2	H4	112.902
Li1	C2	H5	112.902	H3	C2	H4	105.833
H3	C2	H5	105.833	H4	C2	H5	105.833

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.198
2	C	0.559
3	H	-0.252
4	H	-0.252
5	H	-0.252

	x	y	z	Total
	0.000	0.000	-5.523	5.523
CHELPG
AIM
ESP

	x	y	z
x	5.708	0.000	0.000
y	0.000	5.707	-0.000
z	0.000	-0.000	8.575

<r²>	19.321
(<r²>)^1/2	4.396

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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