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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	-722.563572
Energy at 298.15K
HF Energy	-722.563572
Nuclear repulsion energy	90.824574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	281	281	0.00
2	Σ_u	431	431	108.27
3	Π_u	39i	39i	67.20
3	Π_u	39i	39i	67.20

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.403
Na3	0.000	0.000	-2.403

	S1	Na2	Na3
S1		2.4034	2.4034
Na2	2.4034		4.8068
Na3	2.4034	4.8068

All results from a given calculation for Na₂S (Sodium sulfide)

using model chemistry: HSEh1PBE/aug-cc-pCVTZ

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	-722.565033
Energy at 298.15K
HF Energy	-722.565033
Nuclear repulsion energy	91.768813

Number	Element	Mulliken
1	S	-0.926
2	Na	0.463
3	Na	0.463

<r²>	136.176
(<r²>)^1/2	11.669

	S1	Na2	Na3
S1		2.4253	2.4253
Na2	2.4253		4.2783
Na3	2.4253	4.2783

Number	Element	Mulliken
1	S	-0.910
2	Na	0.455
3	Na	0.455

All results from a given calculation for Na2S (Sodium sulfide)

using model chemistry: HSEh1PBE/aug-cc-pCVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

All results from a given calculation for Na₂S (Sodium sulfide)