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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	-721.477772
Energy at 298.15K
HF Energy	-721.296535
Nuclear repulsion energy	88.452212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	264	264
2	Σ_u	403	403
3	Π_u	56i	56i
3	Π_u	56i	56i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.468
Na3	0.000	0.000	-2.468

	S1	Na2	Na3
S1		2.4677	2.4677
Na2	2.4677		4.9354
Na3	2.4677	4.9354

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

using model chemistry: CCSD(T)/daug-cc-pVDZ

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	-721.479860
Energy at 298.15K
HF Energy	-721.296348
Nuclear repulsion energy	89.659865

	S1	Na2	Na3
S1		2.4884	2.4884
Na2	2.4884		4.3252
Na3	2.4884	4.3252

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

using model chemistry: CCSD(T)/daug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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