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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	-722.513620
Energy at 298.15K
HF Energy	-722.513620
Nuclear repulsion energy	90.762800

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	282	282	0.00	189.20	0.08	0.14
2	Σ_u	432	432	108.54	0.00	0.00	0.00
3	Π_u	41i	41i	68.33	0.00	0.00	0.00
3	Π_u	41i	41i	68.33	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	2.405
Na3	0.000	0.000	-2.405

	S1	Na2	Na3
S1		2.4050	2.4050
Na2	2.4050		4.8100
Na3	2.4050	4.8100

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

using model chemistry: PBE1PBE/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	-722.514968
Energy at 298.15K
HF Energy	-722.514968
Nuclear repulsion energy	91.693805

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	308	308	16.98	268.97	0.07	0.13
2	A₁	52	52	38.32	6.32	0.72	0.84
3	B₂	397	397	84.42	12.92	0.75	0.86

Number	Element	Mulliken
1	S	-0.785
2	Na	0.393
3	Na	0.393

<r²>	136.234
(<r²>)^1/2	11.672

	S1	Na2	Na3
S1		2.4263	2.4263
Na2	2.4263		4.2905
Na3	2.4263	4.2905

Number	Element	Mulliken
1	S	-0.610
2	Na	0.305
3	Na	0.305

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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