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	hartrees
Energy at 0K	-47.365652
Energy at 298.15K	-47.368025
HF Energy	-47.365652
Nuclear repulsion energy	16.157116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2906	2890	67.45
2	A₁	1054	1049	105.74
3	A₁	618	615	2.95
4	E	2970	2953	32.15
4	E	2970	2953	32.13
5	E	1416	1408	14.49
5	E	1416	1408	14.49
6	E	452	449	220.90
6	E	452	449	220.94

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.586
C2	0.000	0.000	0.388
H3	0.000	1.023	0.810
H4	-0.886	-0.511	0.810
H5	0.886	-0.511	0.810

	Li1	C2	H3	H4	H5
Li1		1.9743	2.6058	2.6058	2.6058
C2	1.9743		1.1065	1.1065	1.1065
H3	2.6058	1.1065		1.7713	1.7713
H4	2.6058	1.1065	1.7713		1.7713
H5	2.6058	1.1065	1.7713	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.442	Li1	C2	H4	112.442
Li1	C2	H5	112.442	H3	C2	H4	106.344
H3	C2	H5	106.344	H4	C2	H5	106.344

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.110
2	C	-0.355
3	H	0.082
4	H	0.082
5	H	0.082

	x	y	z	Total
	0.000	0.000	-4.721	4.721
CHELPG
AIM
ESP

	x	y	z
x	5.308	0.000	0.000
y	0.000	5.308	0.001
z	0.000	0.001	8.738

<r²>	19.113
(<r²>)^1/2	4.372

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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