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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	-413.313774
Energy at 298.15K
HF Energy	-413.313774
Nuclear repulsion energy	25.488567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	573	547	0.00
2	Σ_u	662	632	318.95
3	Π_u	65i	62i	119.44
3	Π_u	65i	62i	119.44

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.087
Li3	0.000	0.000	-2.087

	S1	Li2	Li3
S1		2.0865	2.0865
Li2	2.0865		4.1730
Li3	2.0865	4.1730

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

using model chemistry: B1B95/6-31G**

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	-413.314788
Energy at 298.15K	-413.315045
HF Energy	-413.314788
Nuclear repulsion energy	25.437194

Number	Element	Mulliken
1	S	-0.480
2	Li	0.240
3	Li	0.240

<r²>	33.338
(<r²>)^1/2	5.774

	S1	Li2	Li3
S1		2.1019	2.1019
Li2	2.1019		3.7543
Li3	2.1019	3.7543

Number	Element	Mulliken
1	S	-0.444
2	Li	0.222
3	Li	0.222

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

using model chemistry: B1B95/6-31G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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