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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	-718.453254
Energy at 298.15K
HF Energy	-718.428273
Nuclear repulsion energy	90.361868

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	571.16	0.08	0.15
2	Σ_u	428	428	105.54	0.00	0.00	0.00
3	Π_u	14i	14i	55.35	0.00	0.47	0.64
3	Π_u	14i	14i	55.35	0.00	0.75	0.86

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		2.4157	2.4157
Na2	2.4157		4.8314
Na3	2.4157	4.8314

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

using model chemistry: B2PLYP=FULLultrafine/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-718.453653
Energy at 298.15K
HF Energy	-718.426908
Nuclear repulsion energy	90.652494

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	292	292	3.08	625.28	0.08	0.15
2	A₁	40	40	34.42	18.74	0.75	0.86
3	B₂	388	388	81.10	13.19	0.75	0.86

	S1	Na2	Na3
S1		2.4525	2.4525
Na2	2.4525		4.3555
Na3	2.4525	4.3555

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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