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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	-412.842989
Energy at 298.15K	-412.842691
HF Energy	-412.526083
Nuclear repulsion energy	25.643567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	589	563	0.00
2	Σ_u	663	634	302.02
3	Π_u	11	11	133.05
3	Π_u	11	11	133.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.074
Li3	0.000	0.000	-2.074

	S1	Li2	Li3
S1		2.0739	2.0739
Li2	2.0739		4.1478
Li3	2.0739	4.1478

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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		2.0738	2.0738
Li2	2.0738		4.1477
Li3	2.0738	4.1477

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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