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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-410.529104
Energy at 298.15K	-410.528890
HF Energy	-410.462131
Nuclear repulsion energy	24.765492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	571	556	0.00
2	Σ_u	659	641	354.56
3	Π_u	36	35	130.08
3	Π_u	36	35	130.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.147
Li3	0.000	0.000	-2.147

	S1	Li2	Li3
S1		2.1474	2.1474
Li2	2.1474		4.2949
Li3	2.1474	4.2949

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

using model chemistry: CCD/3-21G

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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	S1	Li2	Li3
S1		2.1478	2.1478
Li2	2.1478		4.2956
Li3	2.1478	4.2956

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

using model chemistry: CCD/3-21G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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