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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	-722.466851
Energy at 298.15K
HF Energy	-722.466851
Nuclear repulsion energy	90.398801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	273	273	0.00
2	Σ_u	418	418	85.55
3	Π_u	52i	52i	53.02
3	Π_u	52i	52i	53.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.415
Na3	0.000	0.000	-2.415

	S1	Na2	Na3
S1		2.4147	2.4147
Na2	2.4147		4.8294
Na3	2.4147	4.8294

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

using model chemistry: PBEPBEultrafine/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	-722.469814
Energy at 298.15K
HF Energy	-722.469814
Nuclear repulsion energy	91.540044

Number	Element	Mulliken
1	S	-0.757
2	Na	0.378
3	Na	0.378

<r²>	138.056
(<r²>)^1/2	11.750

	S1	Na2	Na3
S1		2.4461	2.4461
Na2	2.4461		4.1607
Na3	2.4461	4.1607

Number	Element	Mulliken
1	S	-0.827
2	Na	0.414
3	Na	0.414

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

using model chemistry: PBEPBEultrafine/aug-cc-pCVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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