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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	-722.470562
Energy at 298.15K
HF Energy	-722.403383
Nuclear repulsion energy	90.362638

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	280	280	0.00	231.49	0.09	0.17
2	Σ_u	428	428	109.33	0.00	0.00	0.00
3	Π_u	36i	36i	64.55	0.00	0.00	0.00
3	Π_u	36i	36i	64.55	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		2.4157	2.4157
Na2	2.4157		4.8313
Na3	2.4157	4.8313

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	-722.471638
Energy at 298.15K
HF Energy	-722.403626
Nuclear repulsion energy	91.187629

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	302	302	13.41	369.26	0.08	0.14
2	A₁	47	47	38.30	7.34	0.58	0.74
3	B₂	396	396	85.25	15.72	0.75	0.86

Number	Element	Mulliken
1	S	-0.291
2	Na	0.145
3	Na	0.145

<r²>	137.650
(<r²>)^1/2	11.732

	S1	Na2	Na3
S1		2.4363	2.4363
Na2	2.4363		4.3466
Na3	2.4363	4.3466

Number	Element	Mulliken
1	S	-0.481
2	Na	0.241
3	Na	0.241

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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