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	hartrees
Energy at 0K	-47.327461
Energy at 298.15K	-47.329784
HF Energy	-47.327461
Nuclear repulsion energy	16.145395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2981	2868	75.67
2	A₁	1070	1029	1.26
3	A₁	624	600	30.11
4	E	3061	2945	45.43
4	E	3061	2945	45.45
5	E	1410	1356	4.32
5	E	1409	1356	4.31
6	E	417	401	164.93
6	E	417	401	164.99

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.591
C2	0.000	0.000	0.386
H3	0.000	1.019	0.818
H4	-0.882	-0.509	0.818
H5	0.882	-0.509	0.818

	Li1	C2	H3	H4	H5
Li1		1.9778	2.6161	2.6161	2.6161
C2	1.9778		1.1064	1.1064	1.1064
H3	2.6161	1.1064		1.7644	1.7644
H4	2.6161	1.1064	1.7644		1.7644
H5	2.6161	1.1064	1.7644	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.972	Li1	C2	H4	112.972
Li1	C2	H5	112.972	H3	C2	H4	105.755
H3	C2	H5	105.755	H4	C2	H5	105.755

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

using model chemistry: HSEh1PBE/aug-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	0.206
2	C	0.468
3	H	-0.225
4	H	-0.225
5	H	-0.225

	x	y	z	Total
	0.000	0.000	-5.704	5.704
CHELPG
AIM
ESP

<r²>	18.935
(<r²>)^1/2	4.351

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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