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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	-722.463400
Energy at 298.15K
HF Energy	-721.319763
Nuclear repulsion energy	90.373521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	277	277
2	Σ_u	425	425
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	2.415
Na3	0.000	0.000	-2.415

	S1	Na2	Na3
S1		2.4152	2.4152
Na2	2.4152		4.8305
Na3	2.4152	4.8305

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

using model chemistry: MP4=FULL/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	-722.464404
Energy at 298.15K
HF Energy	-721.318816
Nuclear repulsion energy	91.203519

	S1	Na2	Na3
S1		2.4388	2.4388
Na2	2.4388		4.3191
Na3	2.4388	4.3191

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

using model chemistry: MP4=FULL/aug-cc-pCVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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