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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	-412.821606
Energy at 298.15K
HF Energy	-412.523115
Nuclear repulsion energy	25.713553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	598	579
2	Σ_u	689	668
3	Π_u	24i	23i
3	Π_u	24i	23i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.068
Li3	0.000	0.000	-2.068

	S1	Li2	Li3
S1		2.0681	2.0681
Li2	2.0681		4.1362
Li3	2.0681	4.1362

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

using model chemistry: MP4=FULL/aug-cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-412.821625
Energy at 298.15K	-412.821832
HF Energy	-412.523051
Nuclear repulsion energy	25.703984

	S1	Li2	Li3
S1		2.0703	2.0703
Li2	2.0703		4.0865
Li3	2.0703	4.0865

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

using model chemistry: MP4=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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