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	hartrees
Energy at 0K	-47.396790
Energy at 298.15K	-47.399141
HF Energy	-47.396790
Nuclear repulsion energy	16.268524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2967	2853	68.75
2	A₁	1093	1051	3.26
3	A₁	636	611	30.67
4	E	3033	2916	47.93
4	E	3033	2916	47.93
5	E	1440	1385	5.32
5	E	1440	1385	5.32
6	E	426	410	177.36
6	E	426	410	177.37

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.578
C2	0.000	0.000	0.383
H3	0.000	1.011	0.812
H4	-0.876	-0.506	0.812
H5	0.876	-0.506	0.812

	Li1	C2	H3	H4	H5
Li1		1.9610	2.5952	2.5952	2.5952
C2	1.9610		1.0987	1.0987	1.0987
H3	2.5952	1.0987		1.7519	1.7519
H4	2.5952	1.0987	1.7519		1.7519
H5	2.5952	1.0987	1.7519	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.984	Li1	C2	H4	112.984
Li1	C2	H5	112.984	H3	C2	H4	105.741
H3	C2	H5	105.741	H4	C2	H5	105.741

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

using model chemistry: B3PW91/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	0.270
2	C	-0.491
3	H	0.073
4	H	0.073
5	H	0.073

	x	y	z	Total
	0.000	0.000	-5.555	5.555
CHELPG
AIM
ESP

<r²>	18.591
(<r²>)^1/2	4.312

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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