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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	-412.513574
Energy at 298.15K	-412.513431
HF Energy	-412.513574
Nuclear repulsion energy	25.531969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	598	543	0.00
2	Σ_u	688	625	349.20
3	Π_u	46	41	172.41
3	Π_u	46	41	172.41

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		2.0830	2.0830
Li2	2.0830		4.1659
Li3	2.0830	4.1659

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

using model chemistry: HF/6-311G**

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	-1.179
2	Li	0.589
3	Li	0.589

<r²>	32.878
(<r²>)^1/2	5.734

	S1	Li2	Li3
S1		2.0825	2.0825
Li2	2.0825		4.1650
Li3	2.0825	4.1650

Number	Element	Mulliken
1	S	-1.179
2	Li	0.589
3	Li	0.589

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

using model chemistry: HF/6-311G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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