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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	-722.453867
Energy at 298.15K
HF Energy	-722.453867
Nuclear repulsion energy	90.319281

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	273	273	0.00	365.74	0.07	0.13
2	Σ_u	419	419	83.86	0.00	0.00	0.00
3	Π_u	54i	54i	52.58	0.00	0.00	0.00
3	Π_u	54i	54i	52.58	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		4.8336
Na3	2.4168	4.8336

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

using model chemistry: PBEPBE/daug-cc-pVTZ

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	-722.456804
Energy at 298.15K
HF Energy	-722.456804
Nuclear repulsion energy	91.424869

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	302	302	14.37	363.95	0.08	0.15
2	A₁	61	61	27.42	18.97	0.62	0.76
3	B₂	373	373	62.05	22.64	0.75	0.86

Number	Element	Mulliken
1	S	-0.430
2	Na	0.215
3	Na	0.215

<r²>	138.237
(<r²>)^1/2	11.757

	S1	Na2	Na3
S1		2.4485	2.4485
Na2	2.4485		4.1719
Na3	2.4485	4.1719

Number	Element	Mulliken
1	S	-0.392
2	Na	0.196
3	Na	0.196

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

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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