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	hartrees
Energy at 0K	-47.401752
Energy at 298.15K	-47.404107
HF Energy	-47.401752
Nuclear repulsion energy	16.059715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2946	2864	97.80
2	A₁	1096	1066	38.15
3	A₁	619	602	17.86
4	E	3011	2928	53.48
4	E	3011	2928	53.46
5	E	1439	1399	9.39
5	E	1439	1399	9.39
6	E	435	423	197.25
6	E	435	423	197.28

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-1.602
C2	0.000	0.000	0.389
H3	0.000	1.023	0.825
H4	-0.886	-0.511	0.825
H5	0.886	-0.511	0.825

	Li1	C2	H3	H4	H5
Li1		1.9906	2.6331	2.6331	2.6331
C2	1.9906		1.1115	1.1115	1.1115
H3	2.6331	1.1115		1.7710	1.7710
H4	2.6331	1.1115	1.7710		1.7710
H5	2.6331	1.1115	1.7710	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Li1	C2	H3	113.084	Li1	C2	H4	113.084
Li1	C2	H5	113.084	H3	C2	H4	105.629
H3	C2	H5	105.629	H4	C2	H5	105.629

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

using model chemistry: TPSSh/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	0.234
2	C	-0.286
3	H	0.017
4	H	0.017
5	H	0.017

	x	y	z	Total
	0.000	0.000	-5.410	5.410
CHELPG
AIM
ESP

<r²>	19.020
(<r²>)^1/2	4.361

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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