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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	-10.427540
Energy at 298.15K	-10.427555
HF Energy	-10.427540
Nuclear repulsion energy	3.130203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	569	513	0.00
2	Σ_u	680	613	361.86
3	Π_u	96	87	184.29
3	Π_u	96	87	184.29

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.113
Li3	0.000	0.000	-2.113

	S1	Li2	Li3
S1		2.1132	2.1132
Li2	2.1132		4.2264
Li3	2.1132	4.2264

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

using model chemistry: HF/CEP-31G

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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Number	Element	Mulliken
1	S	-0.664
2	Li	0.332
3	Li	0.332

<r²>	15.096
(<r²>)^1/2	3.885

Number	Element	Mulliken
1	S	-0.664
2	Li	0.332
3	Li	0.332

	x	y	z	Total
	0.000	0.000	0.001	0.001
CHELPG
AIM
ESP

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

using model chemistry: HF/CEP-31G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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