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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	-722.021396
Energy at 298.15K
HF Energy	-721.298592
Nuclear repulsion energy	91.218388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	286	286
2	Σ_u	433	433
3	Π_u	39i	39i
3	Π_u	39i	39i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.393
Na3	0.000	0.000	-2.393

	S1	Na2	Na3
S1		2.3929	2.3929
Na2	2.3929		4.7857
Na3	2.3929	4.7857

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

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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	-722.023449
Energy at 298.15K
HF Energy	-721.297527
Nuclear repulsion energy	92.375761

	S1	Na2	Na3
S1		2.4227	2.4227
Na2	2.4227		4.1340
Na3	2.4227	4.1340

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

using model chemistry: CCSD(T)=FULL/Def2TZVPP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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