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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	-722.757369
Energy at 298.15K	-722.758089
HF Energy	-722.757369
Nuclear repulsion energy	90.321544

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	276	276	0.00	238.75	0.08	0.15
2	Σ_u	426	426	134.61	0.00	0.00	0.00
3	Π_u	31	31	83.87	0.00	0.00	0.00
3	Π_u	31	31	83.87	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	2.417
Na3	0.000	0.000	-2.417

	S1	Na2	Na3
S1		2.4168	2.4168
Na2	2.4168		4.8335
Na3	2.4168	4.8335

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

using model chemistry: wB97X-D/6-31G

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	276	276	0.00	239.18	0.08	0.15
2	A₁	32	32	83.84	0.00	0.26	0.42
3	B₂	426	426	134.68	0.00	0.75	0.86

Number	Element	Mulliken
1	S	-1.195
2	Na	0.598
3	Na	0.598

<r²>	137.408
(<r²>)^1/2	11.722

	S1	Na2	Na3
S1		2.4173	2.4173
Na2	2.4173		4.8347
Na3	2.4173	4.8347

Number	Element	Mulliken
1	S	-1.195
2	Na	0.597
3	Na	0.597

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

using model chemistry: wB97X-D/6-31G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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