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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	-722.893899
Energy at 298.15K
HF Energy	-722.893899
Nuclear repulsion energy	90.407440

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	277	277	0.00	229.71	0.08	0.15
2	Σ_u	422	422	99.42	0.00	0.00	0.00
3	Π_u	45i	45i	63.11	0.00	0.00	0.00
3	Π_u	45i	45i	63.11	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	2.414
Na3	0.000	0.000	-2.414

	S1	Na2	Na3
S1		2.4145	2.4145
Na2	2.4145		4.8289
Na3	2.4145	4.8289

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

using model chemistry: TPSSh/cc-pVQZ

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	-722.895664
Energy at 298.15K
HF Energy	-722.895664
Nuclear repulsion energy	91.368701

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	302	302	14.72	289.24	0.07	0.14
2	A₁	53	53	35.15	8.73	0.75	0.86
3	B₂	387	387	77.38	15.46	0.75	0.86
4	A₁	302	302	14.72

Number	Element	Mulliken
1	S	-0.155
2	Na	0.078
3	Na	0.078

<r²>	137.352
(<r²>)^1/2	11.720

	S1	Na2	Na3
S1		2.4379	2.4379
Na2	2.4379		4.2796
Na3	2.4379	4.2796

Number	Element	Mulliken
1	S	-0.256
2	Na	0.128
3	Na	0.128

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

using model chemistry: TPSSh/cc-pVQZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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