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	hartrees
Energy at 0K	-47.384299
Energy at 298.15K	-47.386623
HF Energy	-47.384299
Nuclear repulsion energy	16.174944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2896	2886	95.74
2	A₁	1048	1044	21.85
3	A₁	606	604	14.49
4	E	2949	2939	39.41
4	E	2949	2939	39.41
5	E	1411	1407	5.49
5	E	1411	1407	5.49
6	E	425	423	163.80
6	E	425	423	163.81

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.589
C2	0.000	0.000	0.390
H3	0.000	1.020	0.810
H4	-0.883	-0.510	0.810
H5	0.883	-0.510	0.810

	Li1	C2	H3	H4	H5
Li1		1.9788	2.6070	2.6070	2.6070
C2	1.9788		1.1030	1.1030	1.1030
H3	2.6070	1.1030		1.7662	1.7662
H4	2.6070	1.1030	1.7662		1.7662
H5	2.6070	1.1030	1.7662	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.410	Li1	C2	H4	112.410
Li1	C2	H5	112.410	H3	C2	H4	106.379
H3	C2	H5	106.379	H4	C2	H5	106.379

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

using model chemistry: BLYP/aug-cc-pVTZ

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	-0.074
2	C	-0.354
3	H	0.143
4	H	0.143
5	H	0.143

	x	y	z	Total
	0.000	0.000	-5.438	5.438
CHELPG
AIM
ESP

	x	y	z
x	5.756	0.000	0.000
y	0.000	5.756	0.001
z	0.000	0.001	9.114

<r²>	19.210
(<r²>)^1/2	4.383

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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