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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	-412.669320
Energy at 298.15K
HF Energy	-412.513539
Nuclear repulsion energy	25.656118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	605	578	0.00
2	Σ_u	680	650	330.44
3	Π_u	61i	58i	148.33
3	Π_u	61i	58i	148.33

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.073
Li3	0.000	0.000	-2.073

	S1	Li2	Li3
S1		2.0729	2.0729
Li2	2.0729		4.1458
Li3	2.0729	4.1458

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

using model chemistry: CCD/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	-412.671602
Energy at 298.15K	-412.671962
HF Energy	-412.511415
Nuclear repulsion energy	25.691866

	S1	Li2	Li3
S1		2.0858	2.0858
Li2	2.0858		3.5636
Li3	2.0858	3.5636

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

using model chemistry: CCD/6-311G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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