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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	-412.649740
Energy at 298.15K
HF Energy	-412.479997
Nuclear repulsion energy	25.411029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	590	590
2	Σ_u	654	654
3	Π_u	26i	26i
3	Π_u	26i	26i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.093
Li3	0.000	0.000	-2.093

	S1	Li2	Li3
S1		2.0927	2.0927
Li2	2.0927		4.1854
Li3	2.0927	4.1854

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

using model chemistry: QCISD(TQ)=FULL/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-412.652698
Energy at 298.15K	-412.653059
HF Energy	-412.478564
Nuclear repulsion energy	25.330605

	S1	Li2	Li3
S1		2.1194	2.1194
Li2	2.1194		3.4994
Li3	2.1194	3.4994

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

using model chemistry: QCISD(TQ)=FULL/6-31G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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