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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	-722.624006
Energy at 298.15K
HF Energy	-722.410895
Nuclear repulsion energy	91.151494

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	284	284	0.00	284.59	0.11	0.20
2	Σ_u	433	433	112.32	0.00	0.00	0.00
3	Π_u	43i	43i	58.93	0.00	0.00	0.00
3	Π_u	43i	43i	58.93	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	2.395
Na3	0.000	0.000	-2.395

	S1	Na2	Na3
S1		2.3948	2.3948
Na2	2.3948		4.7895
Na3	2.3948	4.7895

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

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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	-722.626190
Energy at 298.15K
HF Energy	-722.411648
Nuclear repulsion energy	92.200489

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	313	313	12.39	387.80	0.08	0.15
2	A₁	59	59	29.61	12.65	0.74	0.85
3	B₂	389	389	79.84	18.09	0.75	0.86

	S1	Na2	Na3
S1		2.4242	2.4242
Na2	2.4242		4.1680
Na3	2.4242	4.1680

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

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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