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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	-722.823061
Energy at 298.15K
HF Energy	-722.823061
Nuclear repulsion energy	89.305350

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	262	262	0.00	421.01	0.06	0.12
2	Σ_u	400	400	88.49	0.00	0.00	0.00
3	Π_u	46i	46i	54.77	0.00	0.00	0.00
3	Π_u	46i	46i	54.77	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	2.444
Na3	0.000	0.000	-2.444

	S1	Na2	Na3
S1		2.4443	2.4443
Na2	2.4443		4.8885
Na3	2.4443	4.8885

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

using model chemistry: B97D3/aug-cc-pVQZ

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	-722.825323
Energy at 298.15K
HF Energy	-722.825323
Nuclear repulsion energy	90.240501

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	287	287	13.59	503.48	0.09	0.16
2	A₁	53	53	31.23	13.92	0.66	0.79
3	B₂	361	361	65.54	27.66	0.75	0.86

Number	Element	Mulliken
1	S	0.946
2	Na	-0.473
3	Na	-0.473

<r²>	140.870
(<r²>)^1/2	11.869

	S1	Na2	Na3
S1		2.4742	2.4742
Na2	2.4742		4.2818
Na3	2.4742	4.2818

Number	Element	Mulliken
1	S	-0.189
2	Na	0.094
3	Na	0.094

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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