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	hartrees
Energy at 0K	-47.325483
Energy at 298.15K	-47.327788
HF Energy	-47.325483
Nuclear repulsion energy	16.182755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2908	2908	81.12
2	A₁	1038	1038	9.09
3	A₁	618	618	20.20
4	E	2975	2975	38.48
4	E	2975	2975	38.48
5	E	1392	1392	4.89
5	E	1392	1392	4.89
6	E	418	418	163.21
6	E	418	418	163.21

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.584
C2	0.000	0.000	0.386
H3	0.000	1.019	0.813
H4	-0.883	-0.510	0.813
H5	0.883	-0.510	0.813

	Li1	C2	H3	H4	H5
Li1		1.9698	2.6046	2.6046	2.6046
C2	1.9698		1.1051	1.1051	1.1051
H3	2.6046	1.1051		1.7654	1.7654
H4	2.6046	1.1051	1.7654		1.7654
H5	2.6046	1.1051	1.7654	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.732	Li1	C2	H4	112.732
Li1	C2	H5	112.732	H3	C2	H4	106.023
H3	C2	H5	106.023	H4	C2	H5	106.023

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

using model chemistry: PBEPBE/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	0.160
2	C	-0.499
3	H	0.113
4	H	0.113
5	H	0.113

	x	y	z	Total
	0.000	0.000	-5.486	5.486
CHELPG
AIM
ESP

<r²>	19.021
(<r²>)^1/2	4.361

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

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

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