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	hartrees
Energy at 0K	-47.383819
Energy at 298.15K	-47.386123
HF Energy	-47.383819
Nuclear repulsion energy	16.171783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2982	2982	75.98
2	A₁	1080	1080	0.18
3	A₁	625	625	33.99
4	E	3059	3059	50.67
4	E	3059	3059	50.68
5	E	1414	1414	4.04
5	E	1414	1414	4.03
6	E	405	405	158.08
6	E	405	405	158.17

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.587
C2	0.000	0.000	0.385
H3	0.000	1.018	0.817
H4	-0.881	-0.509	0.817
H5	0.881	-0.509	0.817

	Li1	C2	H3	H4	H5
Li1		1.9722	2.6102	2.6102	2.6102
C2	1.9722		1.1054	1.1054	1.1054
H3	2.6102	1.1054		1.7629	1.7629
H4	2.6102	1.1054	1.7629		1.7629
H5	2.6102	1.1054	1.7629	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.966	Li1	C2	H4	112.966
Li1	C2	H5	112.966	H3	C2	H4	105.761
H3	C2	H5	105.761	H4	C2	H5	105.761

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

using model chemistry: mPW1PW91/daug-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	-0.420
2	C	0.391
3	H	0.010
4	H	0.010
5	H	0.010

	x	y	z	Total
	0.000	0.000	-5.692	5.692
CHELPG
AIM
ESP

	x	y	z
x	4.952	0.000	0.000
y	0.000	4.954	-0.001
z	0.000	-0.001	6.655

<r²>	18.836
(<r²>)^1/2	4.340

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

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

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