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

	hartrees
Energy at 0K	-413.154510
Energy at 298.15K	-413.154248
HF Energy	-413.154510
Nuclear repulsion energy	25.706388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	592	568	0.00
2	Σ_u	681	654	303.21
3	Π_u	17	16	144.85
3	Π_u	17	16	144.85

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.069
Li3	0.000	0.000	-2.069

	S1	Li2	Li3
S1		2.0688	2.0688
Li2	2.0688		4.1377
Li3	2.0688	4.1377

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

using model chemistry: HSEh1PBE/6-311G**

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	-1.030
2	Li	0.515
3	Li	0.515

<r²>	32.837
(<r²>)^1/2	5.730

	S1	Li2	Li3
S1		2.0689	2.0689
Li2	2.0689		4.1379
Li3	2.0689	4.1379

Number	Element	Mulliken
1	S	-1.030
2	Li	0.515
3	Li	0.515

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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