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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	-721.481286
Energy at 298.15K
HF Energy	-721.296562
Nuclear repulsion energy	90.292436

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	170.74	0.05	0.09
2	Σ_u	431	431	123.27	0.00	0.00	0.00
3	Π_u	106i	106i	77.24	0.00	0.00	0.00
3	Π_u	106i	106i	77.24	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	2.418
Na3	0.000	0.000	-2.418

	S1	Na2	Na3
S1		2.4175	2.4175
Na2	2.4175		4.8351
Na3	2.4175	4.8351

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

using model chemistry: MP2=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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	hartrees
Energy at 0K	-721.483476
Energy at 298.15K
HF Energy	-721.297003
Nuclear repulsion energy	90.704648

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	307	307	9.80	238.66	0.04	0.08
2	A₁	73	73	58.96	3.82	0.23	0.38
3	B₂	432	432	110.11	3.41	0.75	0.86

	S1	Na2	Na3
S1		2.4232	2.4232
Na2	2.4232		4.6277
Na3	2.4232	4.6277

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

using model chemistry: MP2=FULL/daug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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