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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	-413.054364
Energy at 298.15K
HF Energy	-413.054364
Nuclear repulsion energy	25.375050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	571	562	0.00
2	Σ_u	662	651	279.85
3	Π_u	62i	61i	101.21
3	Π_u	62i	61i	101.21

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.096
Li3	0.000	0.000	-2.096

	S1	Li2	Li3
S1		2.0959	2.0959
Li2	2.0959		4.1917
Li3	2.0959	4.1917

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-413.056011
Energy at 298.15K	-413.056273
HF Energy	-413.056011
Nuclear repulsion energy	25.307085

Number	Element	Mulliken
1	S	-0.416
2	Li	0.208
3	Li	0.208

<r²>	33.968
(<r²>)^1/2	5.828

	S1	Li2	Li3
S1		2.1169	2.1169
Li2	2.1169		3.6384
Li3	2.1169	3.6384

Number	Element	Mulliken
1	S	-0.379
2	Li	0.190
3	Li	0.190

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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