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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	-722.768600
Energy at 298.15K
HF Energy	-722.768600
Nuclear repulsion energy	90.606819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	279	279	0.00
2	Σ_u	427	427	111.91
3	Π_u	37i	37i	68.65
3	Π_u	37i	37i	68.65

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.409
Na3	0.000	0.000	-2.409

	S1	Na2	Na3
S1		2.4092	2.4092
Na2	2.4092		4.8183
Na3	2.4092	4.8183

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

using model chemistry: B3PW91/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	-722.769828
Energy at 298.15K
HF Energy	-722.769828
Nuclear repulsion energy	91.487980

Number	Element	Mulliken
1	S	-0.943
2	Na	0.471
3	Na	0.471

<r²>	136.614
(<r²>)^1/2	11.688

	S1	Na2	Na3
S1		2.4298	2.4298
Na2	2.4298		4.3183
Na3	2.4298	4.3183

Number	Element	Mulliken
1	S	-0.932
2	Na	0.466
3	Na	0.466

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

using model chemistry: B3PW91/aug-cc-pCVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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