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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	-413.327796
Energy at 298.15K	-413.327544
HF Energy	-413.327796
Nuclear repulsion energy	25.550249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	575	550	0.00
2	Σ_u	665	636	313.31
3	Π_u	24	23	138.00
3	Π_u	24	23	138.00

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		2.0872	2.0872
Li2	2.0872		4.1744
Li3	2.0872	4.1744

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-413.327783
Energy at 298.15K	-413.327928
HF Energy	-413.327783
Nuclear repulsion energy	25.510845

Number	Element	Mulliken
1	S	-0.116
2	Li	0.058
3	Li	0.058

<r²>	32.915
(<r²>)^1/2	5.737

	S1	Li2	Li3
S1		2.0826	2.0826
Li2	2.0826		2.6255
Li3	2.0826	2.6255

Number	Element	Mulliken
1	S	-0.089
2	Li	0.045
3	Li	0.045

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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