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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_G
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-718.839825
Energy at 298.15K	-718.840582
HF Energy	-718.839825
Nuclear repulsion energy	89.721980

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	275	275	0.00	290.17	0.08	0.14
2	Σ_u	421	421	132.69	0.00	0.00	0.00
3	Π_u	41	41	77.51	0.00	0.00	0.00
3	Π_u	41	41	77.51	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	2.433
Na3	0.000	0.000	-2.433

	S1	Na2	Na3
S1		2.4329	2.4329
Na2	2.4329		4.8658
Na3	2.4329	4.8658

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

using model chemistry: wB97X-D/3-21G

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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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	275	275	0.00	290.19	0.08	0.14
2	Σ_u	422	422	132.69	0.00	0.00	0.00
3	Π_u	41	41	77.50	0.00	0.00	0.00
3	Π_u	41	41	77.50	0.00	0.00	0.00

Number	Element	Mulliken
1	S	-1.122
2	Na	0.561
3	Na	0.561

<r²>	139.517
(<r²>)^1/2	11.812

Number	Element	Mulliken
1	S	-1.122
2	Na	0.561
3	Na	0.561

<r²>	139.520
(<r²>)^1/2	11.812

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

using model chemistry: wB97X-D/3-21G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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