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	hartrees
Energy at 0K	-47.117757
Energy at 298.15K	-47.120259
HF Energy	-47.117757
Nuclear repulsion energy	16.164401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3008	2851	60.72
2	A₁	1172	1111	0.33
3	A₁	654	620	23.04
4	E	3081	2920	48.65
4	E	3081	2920	48.71
5	E	1548	1467	3.70
5	E	1548	1467	3.68
6	E	508	482	275.98
6	E	508	482	275.98

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.487
C2	0.000	0.000	0.420
H3	0.000	1.039	0.648
H4	-0.899	-0.519	0.648
H5	0.899	-0.519	0.648

	Li1	C2	H3	H4	H5
Li1		1.9072	2.3744	2.3744	2.3744
C2	1.9072		1.0633	1.0633	1.0633
H3	2.3744	1.0633		1.7988	1.7988
H4	2.3744	1.0633	1.7988		1.7988
H5	2.3744	1.0633	1.7988	1.7988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	102.383	Li1	C2	H4	102.383
Li1	C2	H5	102.383	H3	C2	H4	115.532
H3	C2	H5	115.532	H4	C2	H5	115.532

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

using model chemistry: wB97X-D/3-21G*

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	0.434
2	C	-0.915
3	H	0.160
4	H	0.160
5	H	0.160

	x	y	z	Total
	0.000	0.000	-5.048	5.048
CHELPG
AIM
ESP

	x	y	z
x	4.229	0.000	0.000
y	0.000	4.229	0.003
z	0.000	0.003	5.531

<r²>	18.728
(<r²>)^1/2	4.328

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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