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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	-10.492326
Energy at 298.15K	-10.492119
HF Energy	-10.437808
Nuclear repulsion energy	3.149864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	555	541	0.00
2	Σ_u	646	631	300.32
3	Π_u	40	39	158.52
3	Π_u	40	39	158.52

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.100
Li3	0.000	0.000	-2.100

	S1	Li2	Li3
S1		2.1000	2.1000
Li2	2.1000		4.2000
Li3	2.1000	4.2000

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

using model chemistry: MP2/CEP-121G

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		2.1006	2.1006
Li2	2.1006		4.2013
Li3	2.1006	4.2013

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

using model chemistry: MP2/CEP-121G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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