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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	-722.878341
Energy at 298.15K
HF Energy	-722.878341
Nuclear repulsion energy	90.314193

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	276	276	0.00	287.98	0.08	0.16
2	Σ_u	419	419	101.90	0.00	0.00	0.00
3	Π_u	75i	75i	61.17	0.00	0.00	0.00
3	Π_u	75i	75i	61.17	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	2.417
Na3	0.000	0.000	-2.417

	S1	Na2	Na3
S1		2.4170	2.4170
Na2	2.4170		4.8339
Na3	2.4170	4.8339

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

using model chemistry: B3LYP/daug-cc-pVDZ

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	-722.881712
Energy at 298.15K
HF Energy	-722.881712
Nuclear repulsion energy	91.431842

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	307	307	16.74	363.11	0.09	0.16
2	A₁	55	55	32.38	10.50	0.72	0.83
3	B₂	385	385	71.55	25.28	0.75	0.86

Number	Element	Mulliken
1	S	-1.813
2	Na	0.906
3	Na	0.906

<r²>	137.943
(<r²>)^1/2	11.745

	S1	Na2	Na3
S1		2.4417	2.4417
Na2	2.4417		4.2283
Na3	2.4417	4.2283

Number	Element	Mulliken
1	S	-1.450
2	Na	0.725
3	Na	0.725

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

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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