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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	-722.860680
Energy at 298.15K
HF Energy	-722.860680
Nuclear repulsion energy	90.645651

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	281	281	0.00	170.81	0.07	0.13
2	Σ_u	430	430	111.05	0.00	0.00	0.00
3	Π_u	39i	39i	70.26	0.00	0.00	0.00
3	Π_u	39i	39i	70.26	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	2.408
Na3	0.000	0.000	-2.408

	S1	Na2	Na3
S1		2.4081	2.4081
Na2	2.4081		4.8162
Na3	2.4081	4.8162

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

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	-722.861786
Energy at 298.15K
HF Energy	-722.861786
Nuclear repulsion energy	91.508486

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	305	305	16.77	255.40	0.06	0.12
2	A₁	48	48	41.26	5.48	0.64	0.78
3	B₂	399	399	88.01	10.92	0.75	0.86

Number	Element	Mulliken
1	S	-0.761
2	Na	0.380
3	Na	0.380

<r²>	136.430
(<r²>)^1/2	11.680

	S1	Na2	Na3
S1		2.4275	2.4275
Na2	2.4275		4.3334
Na3	2.4275	4.3334

Number	Element	Mulliken
1	S	-0.636
2	Na	0.318
3	Na	0.318

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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