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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	-412.658568
Energy at 298.15K
HF Energy	-412.513565
Nuclear repulsion energy	25.591955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	599	569	0.00
2	Σ_u	675	641	317.61
3	Π_u	66i	63i	143.65
3	Π_u	66i	63i	143.65

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.078
Li3	0.000	0.000	-2.078

	S1	Li2	Li3
S1		2.0781	2.0781
Li2	2.0781		4.1562
Li3	2.0781	4.1562

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

using model chemistry: MP2/6-311G**

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	-412.661313
Energy at 298.15K	-412.661678
HF Energy	-412.511293
Nuclear repulsion energy	25.631324

	S1	Li2	Li3
S1		2.0916	2.0916
Li2	2.0916		3.5460
Li3	2.0916	3.5460

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

using model chemistry: MP2/6-311G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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