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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	-721.519015
Energy at 298.15K
HF Energy	-721.298757
Nuclear repulsion energy	89.997494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	281	281
2	Σ_u	425	425
3	Π_u	37i	37i
3	Π_u	37i	37i

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.425
Na3	0.000	0.000	-2.425

	S1	Na2	Na3
S1		2.4253	2.4253
Na2	2.4253		4.8507
Na3	2.4253	4.8507

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

using model chemistry: QCISD(T)/Def2TZVPP

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	-721.520797
Energy at 298.15K
HF Energy	-721.297875
Nuclear repulsion energy	91.059821

	S1	Na2	Na3
S1		2.4510	2.4510
Na2	2.4510		4.2512
Na3	2.4510	4.2512

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

using model chemistry: QCISD(T)/Def2TZVPP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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