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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	-412.876257
Energy at 298.15K
HF Energy	-412.522381
Nuclear repulsion energy	25.698910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	600	575
2	Σ_u	691	663
3	Π_u	10i	9i
3	Π_u	10i	9i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.069
Li3	0.000	0.000	-2.069

	S1	Li2	Li3
S1		2.0693	2.0693
Li2	2.0693		4.1386
Li3	2.0693	4.1386

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

using model chemistry: CCSD(T)=FULL/cc-pV(T+d)Z

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	-412.876300
Energy at 298.15K	-412.876503
HF Energy	-412.522005
Nuclear repulsion energy	25.667081

	S1	Li2	Li3
S1		2.0782	2.0782
Li2	2.0782		3.8941
Li3	2.0782	3.8941

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

using model chemistry: CCSD(T)=FULL/cc-pV(T+d)Z

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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