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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	-721.498311
Energy at 298.15K
HF Energy	-721.296507
Nuclear repulsion energy	90.451135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	283	283
2	Σ_u	431	431
3	Π_u	116i	116i
3	Π_u	116i	116i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.413
Na3	0.000	0.000	-2.413

	S1	Na2	Na3
S1		2.4132	2.4132
Na2	2.4132		4.8263
Na3	2.4132	4.8263

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

using model chemistry: CCSD(T)=FULL/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	-721.500972
Energy at 298.15K
HF Energy	-721.296948
Nuclear repulsion energy	90.894425

	S1	Na2	Na3
S1		2.4187	2.4187
Na2	2.4187		4.6125
Na3	2.4187	4.6125

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

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

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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