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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	-412.744704
Energy at 298.15K
HF Energy	-412.522380
Nuclear repulsion energy	25.487477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	588	573
2	Σ_u	679	662
3	Π_u	28i	27i
3	Π_u	28i	27i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.086
Li3	0.000	0.000	-2.086

	S1	Li2	Li3
S1		2.0864	2.0864
Li2	2.0864		4.1729
Li3	2.0864	4.1729

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

using model chemistry: CCSD(T)/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-412.744942
Energy at 298.15K	-412.745169
HF Energy	-412.521725
Nuclear repulsion energy	25.443337

	S1	Li2	Li3
S1		2.0990	2.0990
Li2	2.0990		3.8375
Li3	2.0990	3.8375

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

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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