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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	-722.817847
Energy at 298.15K
HF Energy	-722.817847
Nuclear repulsion energy	89.433164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	263	263	0.00
2	Σ_u	404	404	89.92
3	Π_u	47i	47i	55.71
3	Π_u	47i	47i	55.71

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.441
Na3	0.000	0.000	-2.441

	S1	Na2	Na3
S1		2.4408	2.4408
Na2	2.4408		4.8815
Na3	2.4408	4.8815

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

using model chemistry: B97D3/aug-cc-pV(T+d)Z

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	-722.820033
Energy at 298.15K
HF Energy	-722.820033
Nuclear repulsion energy	90.321014

Number	Element	Mulliken
1	S	-0.662
2	Na	0.331
3	Na	0.331

<r²>	140.521
(<r²>)^1/2	11.854

	S1	Na2	Na3
S1		2.4707	2.4707
Na2	2.4707		4.2888
Na3	2.4707	4.2888

Number	Element	Mulliken
1	S	-0.883
2	Na	0.441
3	Na	0.441

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

using model chemistry: B97D3/aug-cc-pV(T+d)Z

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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