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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	-413.100970
Energy at 298.15K
HF Energy	-413.100970
Nuclear repulsion energy	25.665957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	584	584	0.00
2	Σ_u	675	675	268.75
3	Π_u	28i	28i	116.35
3	Π_u	28i	28i	116.35

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.080
Li3	0.000	0.000	-2.080

	S1	Li2	Li3
S1		2.0799	2.0799
Li2	2.0799		4.1597
Li3	2.0799	4.1597

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

using model chemistry: PBEPBEultrafine/aug-cc-pV(T+d)Z

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	-413.100973
Energy at 298.15K
HF Energy	-413.100973
Nuclear repulsion energy	25.665325

Number	Element	Mulliken
1	S	-0.118
2	Li	0.059
3	Li	0.059

<r²>	33.214
(<r²>)^1/2	5.763

	S1	Li2	Li3
S1		2.0800	2.0800
Li2	2.0800		4.1575
Li3	2.0800	4.1575

Number	Element	Mulliken
1	S	-0.114
2	Li	0.057
3	Li	0.057

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

using model chemistry: PBEPBEultrafine/aug-cc-pV(T+d)Z

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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