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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	-721.533331
Energy at 298.15K
HF Energy	-721.317980
Nuclear repulsion energy	89.423027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	276	276	0.00
2	Σ_u	421	421	131.18
3	Π_u	39i	39i	82.17
3	Π_u	39i	39i	82.17

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.441
Na3	0.000	0.000	-2.441

	S1	Na2	Na3
S1		2.4410	2.4410
Na2	2.4410		4.8821
Na3	2.4410	4.8821

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

using model chemistry: CCD/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	-721.533732
Energy at 298.15K
HF Energy	-721.317742
Nuclear repulsion energy	89.860705

	S1	Na2	Na3
S1		2.4507	2.4507
Na2	2.4507		4.6215
Na3	2.4507	4.6215

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

using model chemistry: CCD/daug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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