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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	-412.687396
Energy at 298.15K
HF Energy	-412.508001
Nuclear repulsion energy	25.003708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	554	554
2	Σ_u	647	647
3	Π_u	84i	84i
3	Π_u	84i	84i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.127
Li3	0.000	0.000	-2.127

	S1	Li2	Li3
S1		2.1268	2.1268
Li2	2.1268		4.2536
Li3	2.1268	4.2536

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

using model chemistry: QCISD(TQ)/aug-cc-pVDZ

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	-412.688487
Energy at 298.15K	-412.688702
HF Energy	-412.508305
Nuclear repulsion energy	25.022604

	S1	Li2	Li3
S1		2.1342	2.1342
Li2	2.1342		3.9048
Li3	2.1342	3.9048

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

using model chemistry: QCISD(TQ)/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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