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	hartrees
Energy at 0K	-47.383217
Energy at 298.15K	-47.385489
HF Energy	-47.383217
Nuclear repulsion energy	16.021295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2900	2900	114.91
2	A₁	1040	1040	24.34
3	A₁	585	585	17.12
4	E	2976	2976	51.71
4	E	2976	2976	51.72
5	E	1385	1385	7.01
5	E	1385	1385	7.01
6	E	404	404	164.93
6	E	404	404	164.99

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.612
C2	0.000	0.000	0.394
H3	0.000	1.024	0.824
H4	-0.887	-0.512	0.824
H5	0.887	-0.512	0.824

	Li1	C2	H3	H4	H5
Li1		2.0059	2.6424	2.6424	2.6424
C2	2.0059		1.1107	1.1107	1.1107
H3	2.6424	1.1107		1.7739	1.7739
H4	2.6424	1.1107	1.7739		1.7739
H5	2.6424	1.1107	1.7739	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.773	Li1	C2	H4	112.773
Li1	C2	H5	112.773	H3	C2	H4	105.977
H3	C2	H5	105.977	H4	C2	H5	105.977

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

using model chemistry: B97D3/daug-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	-0.393
2	C	0.624
3	H	-0.077
4	H	-0.077
5	H	-0.077

	x	y	z	Total
	0.000	0.000	-5.582	5.582
CHELPG
AIM
ESP

	x	y	z
x	5.803	0.000	0.000
y	0.000	5.804	-0.000
z	0.000	-0.000	9.032

<r²>	19.413
(<r²>)^1/2	4.406

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

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