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	hartrees
Energy at 0K	-47.331616
Energy at 298.15K	-47.334004
HF Energy	-47.331616
Nuclear repulsion energy	16.230157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2972	2852	80.27
2	A₁	1146	1100	1.00
3	A₁	634	609	28.04
4	E	3038	2915	59.20
4	E	3038	2915	59.22
5	E	1479	1420	1.90
5	E	1479	1420	1.89
6	E	447	429	186.64
6	E	447	429	186.59

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.584
C2	0.000	0.000	0.382
H3	0.000	1.010	0.820
H4	-0.875	-0.505	0.820
H5	0.875	-0.505	0.820

	Li1	C2	H3	H4	H5
Li1		1.9658	2.6076	2.6076	2.6076
C2	1.9658		1.1011	1.1011	1.1011
H3	2.6076	1.1011		1.7496	1.7496
H4	2.6076	1.1011	1.7496		1.7496
H5	2.6076	1.1011	1.7496	1.7496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	113.450	Li1	C2	H4	113.450
Li1	C2	H5	113.450	H3	C2	H4	105.216
H3	C2	H5	105.216	H4	C2	H5	105.216

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

using model chemistry: HSEh1PBE/6-311G*

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	0.493
2	C	-1.079
3	H	0.195
4	H	0.195
5	H	0.195

	x	y	z	Total
	0.000	0.000	-5.484	5.484
CHELPG
AIM
ESP

	x	y	z
x	4.314	0.000	0.000
y	0.000	4.314	-0.000
z	0.000	-0.000	5.711

<r²>	18.664
(<r²>)^1/2	4.320

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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