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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	-412.733318
Energy at 298.15K
HF Energy	-412.522393
Nuclear repulsion energy	25.536032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	594	554	0.00
2	Σ_u	684	639	323.09
3	Π_u	16i	15i	126.25
3	Π_u	16i	15i	126.25

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.083
Li3	0.000	0.000	-2.083

	S1	Li2	Li3
S1		2.0826	2.0826
Li2	2.0826		4.1653
Li3	2.0826	4.1653

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

using model chemistry: CCD/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	-412.733348
Energy at 298.15K	-412.733539
HF Energy	-412.522168
Nuclear repulsion energy	25.513134

	S1	Li2	Li3
S1		2.0881	2.0881
Li2	2.0881		4.0201
Li3	2.0881	4.0201

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

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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