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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	-413.189889
Energy at 298.15K
HF Energy	-413.101988
Nuclear repulsion energy	25.730348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	595	570	0.00
2	Σ_u	687	659	294.70
3	Π_u	6i	6i	127.35
3	Π_u	6i	6i	127.38

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.067
Li3	0.000	0.000	-2.067

	S1	Li2	Li3
S1		2.0669	2.0669
Li2	2.0669		4.1338
Li3	2.0669	4.1338

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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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	S1	Li2	Li3
S1		2.0674	2.0674
Li2	2.0674		4.1206
Li3	2.0674	4.1206

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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