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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	-412.738406
Energy at 298.15K
HF Energy	-412.523158
Nuclear repulsion energy	25.460383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	584	562	0.00
2	Σ_u	675	649	309.31
3	Π_u	30i	29i	135.72
3	Π_u	30i	29i	135.72

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.089
Li3	0.000	0.000	-2.089

	S1	Li2	Li3
S1		2.0888	2.0888
Li2	2.0888		4.1777
Li3	2.0888	4.1777

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

using model chemistry: QCISD/aug-cc-pVTZ

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	-412.738579
Energy at 298.15K	-412.738796
HF Energy	-412.522775
Nuclear repulsion energy	25.424806

	S1	Li2	Li3
S1		2.0980	2.0980
Li2	2.0980		3.9339
Li3	2.0980	3.9339

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

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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