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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_g
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-413.313031
Energy at 298.15K	-413.312959
HF Energy	-413.313031
Nuclear repulsion energy	25.443965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	577	556	0.00
2	Σ_u	668	644	301.17
3	Π_u	71	69	136.08
3	Π_u	71	69	136.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.090
Li3	0.000	0.000	-2.090

	S1	Li2	Li3
S1		2.0902	2.0902
Li2	2.0902		4.1803
Li3	2.0902	4.1803

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

using model chemistry: B3LYP/6-31+G**

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	-413.312636
Energy at 298.15K	-413.312812
HF Energy	-413.312636
Nuclear repulsion energy	25.408380

Number	Element	Mulliken
1	S	0.421
2	Li	-0.211
3	Li	-0.211

<r²>	33.628
(<r²>)^1/2	5.799

	S1	Li2	Li3
S1		2.0997	2.0997
Li2	2.0997		3.9227
Li3	2.0997	3.9227

Number	Element	Mulliken
1	S	-0.183
2	Li	0.092
3	Li	0.092

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

using model chemistry: B3LYP/6-31+G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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