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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	-722.820097
Energy at 298.15K
HF Energy	-722.820097
Nuclear repulsion energy	90.604918

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	268	0.00	126.11	0.09	0.17
2	Σ_u	425	406	137.97	0.00	0.00	0.00
3	Π_u	29i	27i	74.36	0.00	0.00	0.00
3	Π_u	29i	27i	74.36	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	2.409
Na3	0.000	0.000	-2.409

	S1	Na2	Na3
S1		2.4092	2.4092
Na2	2.4092		4.8184
Na3	2.4092	4.8184

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

using model chemistry: wB97X-D/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	-722.820577
Energy at 298.15K
HF Energy	-722.820577
Nuclear repulsion energy	91.284532

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	284	14.66	151.77	0.06	0.11
2	A₁	39	38	51.75	4.12	0.59	0.75
3	B₂	402	384	117.33	1.97	0.75	0.86

Number	Element	Mulliken
1	S	-1.030
2	Na	0.515
3	Na	0.515

<r²>	136.378
(<r²>)^1/2	11.678

	S1	Na2	Na3
S1		2.4208	2.4208
Na2	2.4208		4.4651
Na3	2.4208	4.4651

Number	Element	Mulliken
1	S	-0.976
2	Na	0.488
3	Na	0.488

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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