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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	-411.303481
Energy at 298.15K
HF Energy	-411.303481
Nuclear repulsion energy	25.309428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	581	550	0.00
2	Σ_u	668	633	357.21
3	Π_u	40i	38i	124.38
4	Π_u	40i	38i	124.38

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.101
Li3	0.000	0.000	-2.101

	S1	Li2	Li3
S1		2.1013	2.1013
Li2	2.1013		4.2026
Li3	2.1013	4.2026

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

using model chemistry: M06-2X/3-21G*

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	-411.303474
Energy at 298.15K	-411.303718
HF Energy	-411.303474
Nuclear repulsion energy	25.273757

Number	Element	Mulliken
1	S	-0.784
2	Li	0.392
3	Li	0.392

<r²>	33.779
(<r²>)^1/2	5.812

	S1	Li2	Li3
S1		2.1166	2.1166
Li2	2.1166		3.7421
Li3	2.1166	3.7421

Number	Element	Mulliken
1	S	-0.751
2	Li	0.376
3	Li	0.376

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

using model chemistry: M06-2X/3-21G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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