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	hartrees
Energy at 0K	-47.408828
Energy at 298.15K	-47.411121
HF Energy	-47.408828
Nuclear repulsion energy	16.155136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2958	2958	86.00
2	A₁	1070	1070	4.34
3	A₁	619	619	26.21
4	E	3024	3024	47.81
4	E	3024	3024	47.80
5	E	1411	1411	4.61
5	E	1411	1411	4.61
6	E	401	401	157.55
6	E	401	401	157.59

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.588
C2	0.000	0.000	0.387
H3	0.000	1.021	0.814
H4	-0.884	-0.510	0.814
H5	0.884	-0.510	0.814

	Li1	C2	H3	H4	H5
Li1		1.9752	2.6096	2.6096	2.6096
C2	1.9752		1.1063	1.1063	1.1063
H3	2.6096	1.1063		1.7681	1.7681
H4	2.6096	1.1063	1.7681		1.7681
H5	2.6096	1.1063	1.7681	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	112.678	Li1	C2	H4	112.678
Li1	C2	H5	112.678	H3	C2	H4	106.082
H3	C2	H5	106.082	H4	C2	H5	106.082

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

using model chemistry: B3LYP/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	-0.368
2	C	0.717
3	H	-0.116
4	H	-0.116
5	H	-0.116

	x	y	z	Total
	0.000	0.000	-5.638	5.638
CHELPG
AIM
ESP

	x	y	z
x	5.203	0.000	0.000
y	0.000	5.204	0.001
z	0.000	0.001	7.467

<r²>	19.026
(<r²>)^1/2	4.362

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

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

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