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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	-413.103939
Energy at 298.15K
HF Energy	-413.057096
Nuclear repulsion energy	25.423777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	585	555	0.00
2	Σ_u	671	637	309.64
3	Π_u	58i	55i	112.79
3	Π_u	58i	55i	112.79

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.092
Li3	0.000	0.000	-2.092

	S1	Li2	Li3
S1		2.0918	2.0918
Li2	2.0918		4.1837
Li3	2.0918	4.1837

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

using model chemistry: B2PLYP/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	-413.105707
Energy at 298.15K	-413.106013
HF Energy	-413.057411
Nuclear repulsion energy	25.373410

Number	Element	Mulliken
1	S	-0.446
2	Li	0.223
3	Li	0.223

<r²>	33.740
(<r²>)^1/2	5.809

	S1	Li2	Li3
S1		2.1111	2.1111
Li2	2.1111		3.6372
Li3	2.1111	3.6372

Number	Element	Mulliken
1	S	-0.411
2	Li	0.206
3	Li	0.206

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

using model chemistry: B2PLYP/6-31G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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