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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	-413.108270
Energy at 298.15K
HF Energy	-413.057100
Nuclear repulsion energy	25.464455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	586	586	0.00
2	Σ_u	669	669	309.81
3	Π_u	50i	50i	112.87
3	Π_u	50i	50i	112.87

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.088
Li3	0.000	0.000	-2.088

	S1	Li2	Li3
S1		2.0885	2.0885
Li2	2.0885		4.1770
Li3	2.0885	4.1770

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

using model chemistry: B2PLYP=FULL/6-31G**

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	-413.109802
Energy at 298.15K	-413.110104
HF Energy	-413.057449
Nuclear repulsion energy	25.406751

	S1	Li2	Li3
S1		2.1080	2.1080
Li2	2.1080		3.6437
Li3	2.1080	3.6437

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

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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