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	hartrees
Energy at 0K	-47.353930
Energy at 298.15K	-47.356297
HF Energy	-47.286188
Nuclear repulsion energy	16.269731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2989	2868	67.90
2	A₁	1100	1055	10.17
3	A₁	632	607	25.70
4	E	3054	2930	48.41
4	E	3054	2930	48.26
5	E	1460	1401	6.23
5	E	1460	1401	6.26
6	E	434	417	175.39
6	E	434	417	175.76

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.484
C2	0.000	0.000	0.418
H3	0.000	1.041	0.648
H4	-0.901	-0.520	0.648
H5	0.901	-0.520	0.648

	Li1	C2	H3	H4	H5
Li1		1.9021	2.3723	2.3723	2.3723
C2	1.9021		1.0657	1.0657	1.0657
H3	2.3723	1.0657		1.8025	1.8025
H4	2.3723	1.0657	1.8025		1.8025
H5	2.3723	1.0657	1.8025	1.8025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	102.451	Li1	C2	H4	102.451
Li1	C2	H5	102.451	H3	C2	H4	115.485
H3	C2	H5	115.485	H4	C2	H5	115.485

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

using model chemistry: B2PLYP/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	0.288
2	C	-0.515
3	H	0.076
4	H	0.076
5	H	0.076

	x	y	z
x	4.718	0.000	-0.005
y	0.000	4.724	0.001
z	-0.005	0.001	6.372

<r²>	18.659
(<r²>)^1/2	4.320

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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