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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	-721.547365
Energy at 298.15K
HF Energy	-721.317912
Nuclear repulsion energy	89.077090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	270	270
2	Σ_u	413	413
3	Π_u	46i	46i
3	Π_u	46i	46i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.450
Na3	0.000	0.000	-2.450

	S1	Na2	Na3
S1		2.4504	2.4504
Na2	2.4504		4.9008
Na3	2.4504	4.9008

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

using model chemistry: MP4/daug-cc-pVTZ

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	-721.548422
Energy at 298.15K
HF Energy	-721.316942
Nuclear repulsion energy	89.925996

	S1	Na2	Na3
S1		2.4716	2.4716
Na2	2.4716		4.3976
Na3	2.4716	4.3976

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

using model chemistry: MP4/daug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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