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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	-721.550027
Energy at 298.15K
HF Energy	-721.319737
Nuclear repulsion energy	89.400153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	274	274
2	Σ_u	419	419
3	Π_u	29i	29i
3	Π_u	29i	29i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.442
Na3	0.000	0.000	-2.442

	S1	Na2	Na3
S1		2.4415	2.4415
Na2	2.4415		4.8831
Na3	2.4415	4.8831

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

using model chemistry: CCSD(T)/aug-cc-pCVTZ

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	-721.550739
Energy at 298.15K
HF Energy	-721.319030
Nuclear repulsion energy	90.162471

	S1	Na2	Na3
S1		2.4591	2.4591
Na2	2.4591		4.4415
Na3	2.4591	4.4415

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

using model chemistry: CCSD(T)/aug-cc-pCVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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