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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D*H	¹Σ_g
1	2	yes	C2V	¹A₁

	hartrees
Energy at 0K	-413.109282
Energy at 298.15K	-413.109056
HF Energy	-413.109282
Nuclear repulsion energy	25.324909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	572	547	0.00
2	Σ_u	672	643	309.66
3	Π_u	32	30	137.38
3	Π_u	32	30	137.38

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.100
Li3	0.000	0.000	-2.100

	S1	Li2	Li3
S1		2.1000	2.1000
Li2	2.1000		4.2000
Li3	2.1000	4.2000

All results from a given calculation for Li₂S (dilithium sulfide)

using model chemistry: HSEh1PBE/6-31G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

	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	S	-0.815
2	Li	0.408
3	Li	0.408

<r²>	33.764
(<r²>)^1/2	5.811

	S1	Li2	Li3
S1		2.1008	2.1008
Li2	2.1008		4.2016
Li3	2.1008	4.2016

Number	Element	Mulliken
1	S	-0.815
2	Li	0.408
3	Li	0.408

All results from a given calculation for Li2S (dilithium sulfide)

using model chemistry: HSEh1PBE/6-31G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

All results from a given calculation for Li₂S (dilithium sulfide)