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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	-722.921197
Energy at 298.15K
HF Energy	-722.921197
Nuclear repulsion energy	90.893476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	279	279	0.00
2	Σ_u	428	428	113.42
3	Π_u	36i	36i	69.26
3	Π_u	36i	36i	69.26

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		2.4016	2.4016
Na2	2.4016		4.8031
Na3	2.4016	4.8031

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

using model chemistry: B1B95/aug-cc-pCVTZ

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	-722.922345
Energy at 298.15K
HF Energy	-722.922345
Nuclear repulsion energy	91.767141

Number	Element	Mulliken
1	S	-0.675
2	Na	0.338
3	Na	0.338

<r²>	135.893
(<r²>)^1/2	11.657

	S1	Na2	Na3
S1		2.4223	2.4223
Na2	2.4223		4.3066
Na3	2.4223	4.3066

Number	Element	Mulliken
1	S	-0.682
2	Na	0.341
3	Na	0.341

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

using model chemistry: B1B95/aug-cc-pCVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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