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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	-412.658203
Energy at 298.15K
HF Energy	-412.503065
Nuclear repulsion energy	25.527030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	597	574
2	Σ_u	683	658
3	Π_u	70i	67i
3	Π_u	70i	67i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.083
Li3	0.000	0.000	-2.083

	S1	Li2	Li3
S1		2.0832	2.0832
Li2	2.0832		4.1664
Li3	2.0832	4.1664

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

using model chemistry: CCSD(T)/TZVP

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	-412.659849
Energy at 298.15K	-412.660150
HF Energy	-412.501129
Nuclear repulsion energy	25.460669

	S1	Li2	Li3
S1		2.1043	2.1043
Li2	2.1043		3.6089
Li3	2.1043	3.6089

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

using model chemistry: CCSD(T)/TZVP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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