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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	-713.835246
Energy at 298.15K
HF Energy	-713.800540
Nuclear repulsion energy	101.948064

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	480	480	0.00	22.96	0.33	0.50
2	Σ_u	713	713	144.97	0.00	0.00	0.00
3	Π_u	119i	119i	71.79	0.00	0.00	0.00
3	Π_u	119i	119i	71.79	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	2.141
Na3	0.000	0.000	-2.141

	S1	Na2	Na3
S1		2.1411	2.1411
Na2	2.1411		4.2823
Na3	2.1411	4.2823

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

using model chemistry: B2PLYP=FULLultrafine/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	-713.855447
Energy at 298.15K
HF Energy	-713.816621
Nuclear repulsion energy	106.935034

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	617	617	35.92	19.65	0.11	0.20
2	A₁	140	140	4.24	7.39	0.73	0.84
3	B₂	584	584	73.53	5.28	0.75	0.86

	S1	Na2	Na3
S1		2.1864	2.1864
Na2	2.1864		2.9453
Na3	2.1864	2.9453

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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