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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	-722.469796
Energy at 298.15K
HF Energy	-722.406791
Nuclear repulsion energy	90.356885

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	279	279	0.00	265.42	0.08	0.14
2	Σ_u	425	425	109.41	0.00	0.00	0.00
3	Π_u	82i	82i	66.33	0.00	0.00	0.00
3	Π_u	82i	82i	66.33	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	2.416
Na3	0.000	0.000	-2.416

	S1	Na2	Na3
S1		2.4158	2.4158
Na2	2.4158		4.8316
Na3	2.4158	4.8316

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

using model chemistry: B2PLYP=FULL/daug-cc-pVDZ

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	-722.472331
Energy at 298.15K
HF Energy	-722.408613
Nuclear repulsion energy	91.172186

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	305	305	12.88	410.85	0.08	0.14
2	A₁	50	50	39.93	6.01	0.60	0.75
3	B₂	403	403	84.35	17.83	0.75	0.86

	S1	Na2	Na3
S1		2.4326	2.4326
Na2	2.4326		4.3857
Na3	2.4326	4.3857

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

using model chemistry: B2PLYP=FULL/daug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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