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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	-722.842669
Energy at 298.15K
HF Energy	-722.842669
Nuclear repulsion energy	90.265153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	280	280	0.00	102.21	0.03	0.06
2	Σ_u	424	424	132.27	0.00	0.00	0.00
3	Π_u	19i	19i	80.59	0.00	0.00	0.00
3	Π_u	19i	19i	80.59	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.418
Na3	0.000	0.000	-2.418

	S1	Na2	Na3
S1		2.4183	2.4183
Na2	2.4183		4.8365
Na3	2.4183	4.8365

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-722.842911
Energy at 298.15K
HF Energy	-722.842911
Nuclear repulsion energy	90.759342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	296	296	13.63	134.96	0.03	0.06
2	A₁	34	34	61.87	1.38	0.36	0.53
3	B₂	415	415	118.71	1.45	0.75	0.86

Number	Element	Mulliken
1	S	0.449
2	Na	-0.224
3	Na	-0.224

<r²>	137.103
(<r²>)^1/2	11.709

	S1	Na2	Na3
S1		2.4257	2.4257
Na2	2.4257		4.5834
Na3	2.4257	4.5834

Number	Element	Mulliken
1	S	-0.454
2	Na	0.227
3	Na	0.227

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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