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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	-412.641758
Energy at 298.15K	-412.641731
HF Energy	-412.484039
Nuclear repulsion energy	25.290179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	584	584
2	Σ_u	663	663
3	Π_u	83	83
3	Π_u	83	83

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.103
Li3	0.000	0.000	-2.103

	S1	Li2	Li3
S1		2.1030	2.1030
Li2	2.1030		4.2061
Li3	2.1030	4.2061

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

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

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	-412.643865
Energy at 298.15K	-412.644222
HF Energy	-412.480548
Nuclear repulsion energy	25.224639

	S1	Li2	Li3
S1		2.1277	2.1277
Li2	2.1277		3.5319
Li3	2.1277	3.5319

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

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

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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