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	hartrees
Energy at 0K	-47.398235
Energy at 298.15K	-47.400577
HF Energy	-47.398235
Nuclear repulsion energy	16.284783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2986	2986	69.59
2	A₁	1090	1090	0.02
3	A₁	637	637	32.78
4	E	3052	3052	46.00
4	E	3052	3052	45.99
5	E	1443	1443	3.62
5	E	1443	1443	3.62
6	E	426	426	160.85
6	E	426	426	160.88

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.577
C2	0.000	0.000	0.384
H3	0.000	1.011	0.809
H4	-0.876	-0.506	0.809
H5	0.876	-0.506	0.809

	Li1	C2	H3	H4	H5
Li1		1.9607	2.5912	2.5912	2.5912
C2	1.9607		1.0970	1.0970	1.0970
H3	2.5912	1.0970		1.7518	1.7518
H4	2.5912	1.0970	1.7518		1.7518
H5	2.5912	1.0970	1.7518	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.790	Li1	C2	H4	112.790
Li1	C2	H5	112.790	H3	C2	H4	105.958
H3	C2	H5	105.958	H4	C2	H5	105.959

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

using model chemistry: mPW1PW91/daug-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	0.201
2	C	-0.886
3	H	0.229
4	H	0.229
5	H	0.229

	x	y	z	Total
	0.000	0.000	-5.681	5.681
CHELPG
AIM
ESP

	x	y	z
x	4.869	0.000	0.000
y	0.000	4.869	-0.001
z	0.000	-0.001	6.551

<r²>	18.617
(<r²>)^1/2	4.315

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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