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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	-721.488032
Energy at 298.15K
HF Energy	-721.291089
Nuclear repulsion energy	89.886300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	283	262	0.00
2	Σ_u	432	399	135.08
3	Π_u	14i	13i	81.80
3	Π_u	14i	13i	81.80

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.428
Na3	0.000	0.000	-2.428

	S1	Na2	Na3
S1		2.4285	2.4285
Na2	2.4285		4.8569
Na3	2.4285	4.8569

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

using model chemistry: CID/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	-721.488066
Energy at 298.15K
HF Energy	-721.291011
Nuclear repulsion energy	90.057200

	S1	Na2	Na3
S1		2.4320	2.4320
Na2	2.4320		4.7554
Na3	2.4320	4.7554

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

using model chemistry: CID/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)