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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	-412.676038
Energy at 298.15K
HF Energy	-412.504202
Nuclear repulsion energy	25.260891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	564	543
2	Σ_u	645	621
3	Π_u	75i	73i
3	Π_u	75i	73i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.105
Li3	0.000	0.000	-2.105

	S1	Li2	Li3
S1		2.1052	2.1052
Li2	2.1052		4.2103
Li3	2.1052	4.2103

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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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	-412.678593
Energy at 298.15K	-412.678893
HF Energy	-412.503575
Nuclear repulsion energy	25.141024

	S1	Li2	Li3
S1		2.1318	2.1318
Li2	2.1318		3.6322
Li3	2.1318	3.6322

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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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