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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	-412.725274
Energy at 298.15K
HF Energy	-412.523112
Nuclear repulsion energy	25.380834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	577	550	0.00
2	Σ_u	670	638	300.98
3	Π_u	28i	27i	133.16
3	Π_u	28i	27i	133.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.095
Li3	0.000	0.000	-2.095

	S1	Li2	Li3
S1		2.0954	2.0954
Li2	2.0954		4.1907
Li3	2.0954	4.1907

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

using model chemistry: MP2/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	-412.725431
Energy at 298.15K	-412.725638
HF Energy	-412.522741
Nuclear repulsion energy	25.351090

	S1	Li2	Li3
S1		2.1040	2.1040
Li2	2.1040		3.9495
Li3	2.1040	3.9495

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

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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