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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	-413.163722
Energy at 298.15K
HF Energy	-413.163722
Nuclear repulsion energy	25.748229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	593	570	0.00
2	Σ_u	686	660	295.90
3	Π_u	22i	21i	127.97
3	Π_u	22i	21i	127.97

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.065
Li3	0.000	0.000	-2.065

	S1	Li2	Li3
S1		2.0655	2.0655
Li2	2.0655		4.1309
Li3	2.0655	4.1309

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

using model chemistry: HSEh1PBE/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	-413.163741
Energy at 298.15K	-413.163931
HF Energy	-413.163741
Nuclear repulsion energy	25.729877

Number	Element	Mulliken
1	S	-0.188
2	Li	0.094
3	Li	0.094

<r²>	32.736
(<r²>)^1/2	5.722

	S1	Li2	Li3
S1		2.0700	2.0700
Li2	2.0700		4.0096
Li3	2.0700	4.0096

Number	Element	Mulliken
1	S	-0.096
2	Li	0.048
3	Li	0.048

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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