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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	-413.327672
Energy at 298.15K	-413.327387
HF Energy	-413.327672
Nuclear repulsion energy	25.348870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	569	560	0.00
2	Σ_u	658	649	273.75
3	Π_u	18	17	126.75
3	Π_u	18	17	126.75

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.098
Li3	0.000	0.000	-2.098

	S1	Li2	Li3
S1		2.0980	2.0980
Li2	2.0980		4.1960
Li3	2.0980	4.1960

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

using model chemistry: B97D3/TZVP

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	-413.328047
Energy at 298.15K	-413.328273
HF Energy	-413.328047
Nuclear repulsion energy	25.258752

Number	Element	Mulliken
1	S	-0.871
2	Li	0.435
3	Li	0.435

<r²>	33.033
(<r²>)^1/2	5.747

	S1	Li2	Li3
S1		2.1173	2.1173
Li2	2.1173		3.7629
Li3	2.1173	3.7629

Number	Element	Mulliken
1	S	-0.906
2	Li	0.453
3	Li	0.453

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

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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