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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	-722.562714
Energy at 298.15K
HF Energy	-722.398149
Nuclear repulsion energy	90.436345

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	282	282	0.00	271.79	0.12	0.21
2	Σ_u	429	429	109.12	0.00	0.00	0.00
3	Π_u	47i	47i	71.06	0.00	0.00	0.00
3	Π_u	47i	47i	71.06	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	2.414
Na3	0.000	0.000	-2.414

	S1	Na2	Na3
S1		2.4137	2.4137
Na2	2.4137		4.8274
Na3	2.4137	4.8274

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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	-722.564917
Energy at 298.15K
HF Energy	-722.397973
Nuclear repulsion energy	91.603190

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	310	310	14.21	416.59	0.08	0.15
2	A₁	57	57	30.28	17.41	0.63	0.77
3	B₂	390	390	79.66	18.97	0.75	0.86

	S1	Na2	Na3
S1		2.4380	2.4380
Na2	2.4380		4.2122
Na3	2.4380	4.2122

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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