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State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2V	¹A₁
2	1	no

	hartrees
Energy at 0K	-412.480240
Energy at 298.15K	-412.480474
HF Energy	-412.480240
Nuclear repulsion energy	25.282626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	592	532	15.66
2	A₁	54	49	125.85
3	B₂	670	602	303.20

Atom	y (Å)	z (Å)
S1	0.000	0.181
Li2	2.002	-0.481
Li3	-2.002	-0.481

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

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

using model chemistry: HF/6-31G*

States and conformations

State 1 (¹Σ_g) , Conformer 1 (D*H)

State 1 (¹A₁) , Conformer 2 (C2V)

State 2 () , Conformer 1 ()

State 2 () , Conformer 2 ()

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

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

	x	y	z	Total
	0.000	0.000	-3.858	3.858
CHELPG
AIM
ESP

<r²>	33.053
(<r²>)^1/2	5.749

	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

State 1 (1Σg) , Conformer 1 (D*H)

State 1 (1A1) , Conformer 2 (C2V)

State 2 () , Conformer 1 ()

State 2 () , Conformer 2 ()

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

State 1 (¹Σ_g) , Conformer 1 (D*H)

State 1 (¹A₁) , Conformer 2 (C2V)