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	hartrees
Energy at 0K	-47.394678
Energy at 298.15K	-47.397067
HF Energy	-47.394678
Nuclear repulsion energy	16.222288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2978	2978	82.87
2	A₁	1164	1164	0.12
3	A₁	645	645	36.96
4	E	3041	3041	68.25
4	E	3041	3041	68.38
5	E	1492	1492	1.67
5	E	1492	1492	1.68
6	E	443	443	183.93
6	E	442	442	183.73

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.587
C2	0.000	0.000	0.383
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		1.9700	2.6099	2.6099	2.6099
C2	1.9700		1.1005	1.1005	1.1005
H3	2.6099	1.1005		1.7499	1.7499
H4	2.6099	1.1005	1.7499		1.7499
H5	2.6099	1.1005	1.7499	1.7499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	113.365	Li1	C2	H4	113.365
Li1	C2	H5	113.365	H3	C2	H4	105.312
H3	C2	H5	105.312	H4	C2	H5	105.312

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

using model chemistry: wB97X-D/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	0.499
2	C	-1.050
3	H	0.184
4	H	0.184
5	H	0.184

	x	y	z	Total
	0.000	0.000	-5.646	5.646
CHELPG
AIM
ESP

	x	y	z
x	4.213	0.000	0.000
y	0.000	4.214	0.002
z	0.000	0.002	5.334

<r²>	18.636
(<r²>)^1/2	4.317

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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