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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	-412.746854
Energy at 298.15K
HF Energy	-412.522421
Nuclear repulsion energy	25.490693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	588	568
2	Σ_u	679	656
3	Π_u	31i	30i
3	Π_u	31i	30i

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		2.0862	2.0862
Li2	2.0862		4.1724
Li3	2.0862	4.1724

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

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

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	-412.747153
Energy at 298.15K	-412.747389
HF Energy	-412.521766
Nuclear repulsion energy	25.446940

	S1	Li2	Li3
S1		2.0993	2.0993
Li2	2.0993		3.8160
Li3	2.0993	3.8160

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

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

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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