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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	-722.912373
Energy at 298.15K
HF Energy	-722.912373
Nuclear repulsion energy	90.797987

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	278	278	0.00	208.97	0.07	0.14
2	Σ_u	425	425	111.86	0.00	0.00	0.00
3	Π_u	39i	39i	69.28	0.00	0.00	0.00
3	Π_u	39i	39i	69.28	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	2.404
Na3	0.000	0.000	-2.404

	S1	Na2	Na3
S1		2.4041	2.4041
Na2	2.4041		4.8082
Na3	2.4041	4.8082

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

using model chemistry: B1B95/daug-cc-pVTZ

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	-722.913487
Energy at 298.15K
HF Energy	-722.913487
Nuclear repulsion energy	91.670834

Number	Element	Mulliken
1	S	-0.529
2	Na	0.264
3	Na	0.264

<r²>	136.095
(<r²>)^1/2	11.666

	S1	Na2	Na3
S1		2.4250	2.4250
Na2	2.4250		4.3097
Na3	2.4250	4.3097

Number	Element	Mulliken
1	S	-0.382
2	Na	0.191
3	Na	0.191

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

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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