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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	-721.537526
Energy at 298.15K
HF Energy	-721.319770
Nuclear repulsion energy	89.592761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	278	278	0.00
2	Σ_u	424	424	127.35
3	Π_u	26i	26i	79.15
3	Π_u	26i	26i	79.15

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.436
Na3	0.000	0.000	-2.436

	S1	Na2	Na3
S1		2.4364	2.4364
Na2	2.4364		4.8728
Na3	2.4364	4.8728

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

using model chemistry: QCISD/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	-721.537958
Energy at 298.15K
HF Energy	-721.319288
Nuclear repulsion energy	90.181180

	S1	Na2	Na3
S1		2.4514	2.4514
Na2	2.4514		4.5101
Na3	2.4514	4.5101

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

using model chemistry: QCISD/aug-cc-pCVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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