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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	-412.827589
Energy at 298.15K
HF Energy	-412.513535
Nuclear repulsion energy	25.662106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	601	578
2	Σ_u	676	650
3	Π_u	64i	61i
3	Π_u	64i	61i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.072
Li3	0.000	0.000	-2.072

	S1	Li2	Li3
S1		2.0722	2.0722
Li2	2.0722		4.1445
Li3	2.0722	4.1445

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

using model chemistry: MP4=FULL/6-311G**

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	-412.830776
Energy at 298.15K	-412.831152
HF Energy	-412.510860
Nuclear repulsion energy	25.695625

	S1	Li2	Li3
S1		2.0884	2.0884
Li2	2.0884		3.4763
Li3	2.0884	3.4763

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

using model chemistry: MP4=FULL/6-311G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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