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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	-721.523018
Energy at 298.15K
HF Energy	-721.319789
Nuclear repulsion energy	89.784376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	281	281	0.00
2	Σ_u	428	428	135.60
3	Π_u	18i	18i	84.73
3	Π_u	18i	18i	84.73

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.431
Na3	0.000	0.000	-2.431

	S1	Na2	Na3
S1		2.4312	2.4312
Na2	2.4312		4.8624
Na3	2.4312	4.8624

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

using model chemistry: CID/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	-721.523125
Energy at 298.15K
HF Energy	-721.319688
Nuclear repulsion energy	90.010060

	S1	Na2	Na3
S1		2.4375	2.4375
Na2	2.4375		4.7106
Na3	2.4375	4.7106

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

using model chemistry: CID/aug-cc-pCVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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