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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	-412.725834
Energy at 298.15K
HF Energy	-412.523136
Nuclear repulsion energy	25.382594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	577	577	0.00
2	Σ_u	669	669	301.50
3	Π_u	30i	30i	132.86
3	Π_u	30i	30i	132.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.096
Li3	0.000	0.000	-2.096

	S1	Li2	Li3
S1		2.0965	2.0965
Li2	2.0965		4.1930
Li3	2.0965	4.1930

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

using model chemistry: MP2/aug-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	-412.726028
Energy at 298.15K	-412.726311
HF Energy	-412.522765
Nuclear repulsion energy	25.352226

	S1	Li2	Li3
S1		2.0921	2.0921
Li2	2.0921		2.6271
Li3	2.0921	2.6271

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

using model chemistry: MP2/aug-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)