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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	-722.821361
Energy at 298.15K
HF Energy	-722.821361
Nuclear repulsion energy	89.361525

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	257	257	0.00	418.99	0.07	0.14
2	Σ_u	395	395	88.74	0.00	0.00	0.00
3	Π_u	50i	50i	53.23	0.00	0.00	0.00
3	Π_u	50i	50i	53.23	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	2.443
Na3	0.000	0.000	-2.443

	S1	Na2	Na3
S1		2.4427	2.4427
Na2	2.4427		4.8855
Na3	2.4427	4.8855

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

using model chemistry: B97D3/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	-722.823904
Energy at 298.15K
HF Energy	-722.823904
Nuclear repulsion energy	90.288444

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	285	285	12.67	506.78	0.10	0.17
2	A₁	58	58	30.09	14.48	0.65	0.79
3	B₂	357	357	65.16	29.26	0.75	0.86

Number	Element	Mulliken
1	S	-0.235
2	Na	0.118
3	Na	0.118

<r²>	140.728
(<r²>)^1/2	11.863

	S1	Na2	Na3
S1		2.4749	2.4749
Na2	2.4749		4.2616
Na3	2.4749	4.2616

Number	Element	Mulliken
1	S	-0.408
2	Na	0.204
3	Na	0.204

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

using model chemistry: B97D3/cc-pVQZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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