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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	-722.771920
Energy at 298.15K
HF Energy	-722.771920
Nuclear repulsion energy	90.768751

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	148.26	0.09	0.16
2	Σ_u	426	426	137.39	0.00	0.00	0.00
3	Π_u	32i	32i	69.33	0.00	0.00	0.00
3	Π_u	32i	32i	69.33	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		2.4049	2.4049
Na2	2.4049		4.8097
Na3	2.4049	4.8097

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-722.772368
Energy at 298.15K
HF Energy	-722.772368
Nuclear repulsion energy	91.318818

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	297	297	11.98	167.95	0.07	0.13
2	A₁	38	38	53.29	2.42	0.66	0.79
3	B₂	406	406	120.26	2.67	0.75	0.86

Number	Element	Mulliken
1	S	-0.744
2	Na	0.372
3	Na	0.372

<r²>	136.000
(<r²>)^1/2	11.662

	S1	Na2	Na3
S1		2.4163	2.4163
Na2	2.4163		4.5002
Na3	2.4163	4.5002

Number	Element	Mulliken
1	S	-0.719
2	Na	0.359
3	Na	0.359

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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