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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_G
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-722.757271
Energy at 298.15K	-722.757973
HF Energy	-722.757271
Nuclear repulsion energy	90.438475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	282	282	0.00	312.52	0.08	0.15
2	Σ_u	434	434	141.76	0.00	0.00	0.00
3	Π_u	23	23	73.11	0.00	0.00	0.00
3	Π_u	23	23	73.11	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.414
Na3	0.000	0.000	-2.414

	S1	Na2	Na3
S1		2.4136	2.4136
Na2	2.4136		4.8273
Na3	2.4136	4.8273

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

using model chemistry: wB97X-D/SDD

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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Number	Element	Mulliken
1	S	-1.030
2	Na	0.515
3	Na	0.515

<r²>	137.533
(<r²>)^1/2	11.727

Number	Element	Mulliken
1	S	-1.030
2	Na	0.515
3	Na	0.515

<r²>	137.532
(<r²>)^1/2	11.727

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

using model chemistry: wB97X-D/SDD

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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