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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	-413.163743
Energy at 298.15K
HF Energy	-413.163743
Nuclear repulsion energy	25.749094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	593	593	0.00
2	Σ_u	686	686	296.60
3	Π_u	25i	25i	127.59
3	Π_u	25i	25i	127.59

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Li2	0.000	0.000	2.075
Li3	0.000	0.000	-2.075

	S1	Li2	Li3
S1		2.0746	2.0746
Li2	2.0746		4.1492
Li3	2.0746	4.1492

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

using model chemistry: HSEh1PBE/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	-413.163790
Energy at 298.15K	-413.164051
HF Energy	-413.163790
Nuclear repulsion energy	25.725501

Number	Element	Mulliken
1	S	-0.185
2	Li	0.092
3	Li	0.092

<r²>	32.735
(<r²>)^1/2	5.721

	S1	Li2	Li3
S1		2.0797	2.0797
Li2	2.0797		2.6248
Li3	2.0797	2.6248

Number	Element	Mulliken
1	S	-0.079
2	Li	0.039
3	Li	0.039

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

using model chemistry: HSEh1PBE/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)