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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	-722.915741
Energy at 298.15K
HF Energy	-722.915741
Nuclear repulsion energy	90.569214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	278	278	0.00
2	Σ_u	426	426	100.46
3	Π_u	45i	45i	62.28
3	Π_u	45i	45i	62.28

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.410
Na3	0.000	0.000	-2.410

	S1	Na2	Na3
S1		2.4102	2.4102
Na2	2.4102		4.8203
Na3	2.4102	4.8203

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

using model chemistry: B3LYPultrafine/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	-722.917641
Energy at 298.15K
HF Energy	-722.917641
Nuclear repulsion energy	91.519161

Number	Element	Mulliken
1	S	-0.891
2	Na	0.446
3	Na	0.446

<r²>	137.246
(<r²>)^1/2	11.715

	S1	Na2	Na3
S1		2.4351	2.4351
Na2	2.4351		4.2613
Na3	2.4351	4.2613

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

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

using model chemistry: B3LYPultrafine/aug-cc-pCVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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