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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	-412.480026
Energy at 298.15K
HF Energy	-412.480026
Nuclear repulsion energy	25.303573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	590	532	0.00
2	Σ_u	680	613	360.08
3	Π_u	38i	35i	149.36
3	Π_u	38i	35i	149.36

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.102
Li3	0.000	0.000	-2.102

	S1	Li2	Li3
S1		2.1018	2.1018
Li2	2.1018		4.2035
Li3	2.1018	4.2035

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

using model chemistry: HF/6-31G**

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	-412.480240
Energy at 298.15K	-412.480478
HF Energy	-412.480240
Nuclear repulsion energy	25.282626

Number	Element	Mulliken
1	S	-0.621
2	Li	0.311
3	Li	0.311

<r²>	33.324
(<r²>)^1/2	5.773

	S1	Li2	Li3
S1		2.1085	2.1085
Li2	2.1085		4.0039
Li3	2.1085	4.0039

Number	Element	Mulliken
1	S	-0.593
2	Li	0.297
3	Li	0.297

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

using model chemistry: HF/6-31G**

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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