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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	-722.456139
Energy at 298.15K
HF Energy	-722.402751
Nuclear repulsion energy	90.334015

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	268	0.00	470.24	0.10	0.19
2	Σ_u	421	403	112.06	0.00	0.00	0.00
3	Π_u	51i	49i	51.12	0.00	0.75	0.86
3	Π_u	51i	49i	51.12	0.00	0.53	0.69

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.416
Na3	0.000	0.000	-2.416

	S1	Na2	Na3
S1		2.4164	2.4164
Na2	2.4164		4.8329
Na3	2.4164	4.8329

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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	-722.459213
Energy at 298.15K
HF Energy	-722.403749
Nuclear repulsion energy	91.422726

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	306	294	8.16	540.86	0.09	0.17
2	A₁	64	62	27.62	16.21	0.72	0.84
3	B₂	377	361	76.92	25.80	0.75	0.86

Number	Element	Mulliken
1	S	-0.716
2	Na	0.358
3	Na	0.358

<r²>	138.143
(<r²>)^1/2	11.753

	S1	Na2	Na3
S1		2.4491	2.4491
Na2	2.4491		4.1671
Na3	2.4491	4.1671

Number	Element	Mulliken
1	S	-0.641
2	Na	0.321
3	Na	0.321

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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