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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	-714.187555
Energy at 298.15K
HF Energy	-714.187555
Nuclear repulsion energy	100.956649

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	453	453	0.00	28.89	0.32	0.48
2	Σ_u	671	671	127.43	0.00	0.00	0.00
3	Π_u	122i	122i	66.00	0.00	0.00	0.00
3	Π_u	122i	122i	66.00	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	2.162
Na3	0.000	0.000	-2.162

	S1	Na2	Na3
S1		2.1622	2.1622
Na2	2.1622		4.3243
Na3	2.1622	4.3243

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

using model chemistry: B97D3/STO-3G

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	-714.207344
Energy at 298.15K
HF Energy	-714.207344
Nuclear repulsion energy	105.508640

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	579	579	33.01	19.16	0.10	0.19
2	A₁	127	127	5.44	7.73	0.69	0.82
3	B₂	556	556	67.75	5.38	0.75	0.86

Number	Element	Mulliken
1	S	-0.937
2	Na	0.468
3	Na	0.468

<r²>	109.374
(<r²>)^1/2	10.458

	S1	Na2	Na3
S1		2.2096	2.2096
Na2	2.2096		3.0191
Na3	2.2096	3.0191

Number	Element	Mulliken
1	S	-0.772
2	Na	0.386
3	Na	0.386

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

using model chemistry: B97D3/STO-3G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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