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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	-413.146555
Energy at 298.15K
HF Energy	-413.146555
Nuclear repulsion energy	25.433764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	572	550	0.00
2	Σ_u	668	643	314.42
3	Π_u	83i	80i	121.06
3	Π_u	83i	80i	121.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.091
Li3	0.000	0.000	-2.091

	S1	Li2	Li3
S1		2.0910	2.0910
Li2	2.0910		4.1820
Li3	2.0910	4.1820

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	-413.147760
Energy at 298.15K	-413.148026
HF Energy	-413.147760
Nuclear repulsion energy	25.432902

Number	Element	Mulliken
1	S	0.079
2	Li	-0.040
3	Li	-0.040

<r²>	33.392
(<r²>)^1/2	5.779

	S1	Li2	Li3
S1		2.1006	2.1006
Li2	2.1006		3.8146
Li3	2.1006	3.8146

Number	Element	Mulliken
1	S	-0.029
2	Li	0.015
3	Li	0.015

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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