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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	-722.863243
Energy at 298.15K
HF Energy	-722.863243
Nuclear repulsion energy	90.571631

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	280	0.00	220.06	0.08	0.15
2	Σ_u	426	426	101.46	0.00	0.00	0.00
3	Π_u	39i	39i	61.52	0.00	0.00	0.00
3	Π_u	39i	39i	61.52	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	2.410
Na3	0.000	0.000	-2.410

	S1	Na2	Na3
S1		2.4101	2.4101
Na2	2.4101		4.8202
Na3	2.4101	4.8202

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-722.864506
Energy at 298.15K
HF Energy	-722.864506
Nuclear repulsion energy	91.438509

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	303	303	14.68	282.54	0.07	0.13
2	A₁	49	49	37.61	8.03	0.75	0.86
3	B₂	393	393	80.04	13.04	0.75	0.86

Number	Element	Mulliken
1	S	-0.252
2	Na	0.126
3	Na	0.126

<r²>	136.980
(<r²>)^1/2	11.704

	S1	Na2	Na3
S1		2.4316	2.4316
Na2	2.4316		4.3162
Na3	2.4316	4.3162

Number	Element	Mulliken
1	S	-0.435
2	Na	0.217
3	Na	0.217

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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