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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	-721.446742
Energy at 298.15K
HF Energy	-721.286264
Nuclear repulsion energy	90.037677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	285	274
2	Σ_u	430	414
3	Π_u	57i	55i
3	Π_u	57i	55i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.424
Na3	0.000	0.000	-2.424

	S1	Na2	Na3
S1		2.4243	2.4243
Na2	2.4243		4.8485
Na3	2.4243	4.8485

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

using model chemistry: CCSD(T)/6-311G*

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	-721.450129
Energy at 298.15K
HF Energy	-721.283200
Nuclear repulsion energy	91.617822

	S1	Na2	Na3
S1		2.4478	2.4478
Na2	2.4478		4.1254
Na3	2.4478	4.1254

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

using model chemistry: CCSD(T)/6-311G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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