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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	-722.433367
Energy at 298.15K
HF Energy	-722.433367
Nuclear repulsion energy	90.514588

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	275	273	0.00	341.05	0.08	0.15
2	Σ_u	420	417	85.70	0.00	0.00	0.00
3	Π_u	49i	49i	50.49	0.00	0.00	0.00
3	Π_u	49i	49i	50.49	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		2.4116	2.4116
Na2	2.4116		4.8232
Na3	2.4116	4.8232

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

using model chemistry: PBEPBE/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	-722.435806
Energy at 298.15K
HF Energy	-722.435806
Nuclear repulsion energy	91.629999

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	300	13.89	348.21	0.08	0.15
2	A₁	56	55	28.01	17.55	0.64	0.78
3	B₂	376	373	64.21	20.43	0.75	0.86

Number	Element	Mulliken
1	S	0.034
2	Na	-0.017
3	Na	-0.017

<r²>	137.783
(<r²>)^1/2	11.738

	S1	Na2	Na3
S1		2.4410	2.4410
Na2	2.4410		4.1789
Na3	2.4410	4.1789

Number	Element	Mulliken
1	S	-0.300
2	Na	0.150
3	Na	0.150

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

using model chemistry: PBEPBE/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)