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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	-413.309164
Energy at 298.15K	-413.308986
HF Energy	-413.309164
Nuclear repulsion energy	25.768784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	611	611	0.00
2	Σ_u	709	709	318.71
3	Π_u	31	31	125.64
3	Π_u	31	31	125.64

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.073
Li3	0.000	0.000	-2.073

	S1	Li2	Li3
S1		2.0726	2.0726
Li2	2.0726		4.1452
Li3	2.0726	4.1452

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

using model chemistry: M06-2X/cc-pCVTZ

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	-413.309174
Energy at 298.15K	-413.309410
HF Energy	-413.309174
Nuclear repulsion energy	25.747942

Number	Element	Mulliken
1	S	-0.286
2	Li	0.143
3	Li	0.143

<r²>	32.652
(<r²>)^1/2	5.714

	S1	Li2	Li3
S1		2.0787	2.0787
Li2	2.0787		2.6246
Li3	2.0787	2.6246

Number	Element	Mulliken
1	S	-0.312
2	Li	0.156
3	Li	0.156

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

using model chemistry: M06-2X/cc-pCVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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