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	hartrees
Energy at 0K	-47.110275
Energy at 298.15K	-47.112791
HF Energy	-47.110275
Nuclear repulsion energy	16.146767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2968	2853	66.87
2	A₁	1145	1100	13.86
3	A₁	666	640	13.49
4	E	3042	2924	44.47
4	E	3042	2924	44.47
5	E	1533	1474	5.38
5	E	1533	1474	5.38
6	E	513	493	278.14
6	E	513	493	278.16

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.592
C2	0.000	0.000	0.393
H3	0.000	1.024	0.806
H4	-0.886	-0.512	0.806
H5	0.886	-0.512	0.806

	Li1	C2	H3	H4	H5
Li1		1.9855	2.6082	2.6082	2.6082
C2	1.9855		1.1040	1.1040	1.1040
H3	2.6082	1.1040		1.7730	1.7730
H4	2.6082	1.1040	1.7730		1.7730
H5	2.6082	1.1040	1.7730	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	111.995	Li1	C2	H4	111.995
Li1	C2	H5	111.995	H3	C2	H4	106.834
H3	C2	H5	106.834	H4	C2	H5	106.834

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

using model chemistry: B3PW91/3-21G

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	0.416
2	C	-0.913
3	H	0.166
4	H	0.166
5	H	0.166

	x	y	z	Total
	0.000	0.000	-4.873	4.873
CHELPG
AIM
ESP

<r²>	18.839
(<r²>)^1/2	4.340

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

using model chemistry: B3PW91/3-21G

States and conformations

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