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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	-722.836994
Energy at 298.15K
HF Energy	-722.836994
Nuclear repulsion energy	90.864415

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	283	283	0.00	156.79	0.08	0.15
2	Σ_u	432	432	112.13	0.00	0.00	0.00
3	Π_u	33i	33i	67.18	0.00	0.00	0.00
3	Π_u	33i	33i	67.18	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	2.402
Na3	0.000	0.000	-2.402

	S1	Na2	Na3
S1		2.4023	2.4023
Na2	2.4023		4.8046
Na3	2.4023	4.8046

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

using model chemistry: mPW1PW91/6-311+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	-722.837810
Energy at 298.15K
HF Energy	-722.837810
Nuclear repulsion energy	91.632964

Number	Element	Mulliken
1	S	-0.251
2	Na	0.125
3	Na	0.125

<r²>	135.957
(<r²>)^1/2	11.660

	S1	Na2	Na3
S1		2.4193	2.4193
Na2	2.4193		4.3741
Na3	2.4193	4.3741

Number	Element	Mulliken
1	S	-0.424
2	Na	0.212
3	Na	0.212

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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