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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	-722.903137
Energy at 298.15K
HF Energy	-722.903137
Nuclear repulsion energy	90.504471

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	278	278	0.00	260.41	0.09	0.16
2	Σ_u	427	427	98.79	0.00	0.00	0.00
3	Π_u	46i	46i	62.14	0.00	0.00	0.00
3	Π_u	46i	46i	62.14	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	2.412
Na3	0.000	0.000	-2.412

	S1	Na2	Na3
S1		2.4119	2.4119
Na2	2.4119		4.8238
Na3	2.4119	4.8238

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

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	-722.904989
Energy at 298.15K
HF Energy	-722.904989
Nuclear repulsion energy	91.440014

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	303	303	15.50	345.67	0.09	0.17
2	A₁	55	55	34.29	9.32	0.74	0.85
3	B₂	388	388	74.48	20.74	0.75	0.86

Number	Element	Mulliken
1	S	-0.401
2	Na	0.200
3	Na	0.200

<r²>	137.377
(<r²>)^1/2	11.721

	S1	Na2	Na3
S1		2.4370	2.4370
Na2	2.4370		4.2673
Na3	2.4370	4.2673

Number	Element	Mulliken
1	S	-0.274
2	Na	0.137
3	Na	0.137

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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