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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	-410.538777
Energy at 298.15K	-410.538521
HF Energy	-410.462022
Nuclear repulsion energy	24.671578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	558	547
2	Σ_u	651	637
3	Π_u	28	27
3	Π_u	28	27

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.155
Li3	0.000	0.000	-2.155

	S1	Li2	Li3
S1		2.1554	2.1554
Li2	2.1554		4.3109
Li3	2.1554	4.3109

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

using model chemistry: MP4=FULL/3-21G

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		2.1552	2.1552
Li2	2.1552		4.3104
Li3	2.1552	4.3104

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

using model chemistry: MP4=FULL/3-21G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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