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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	-722.881447
Energy at 298.15K
HF Energy	-722.881447
Nuclear repulsion energy	90.681367

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	270	0.00	238.21	0.10	0.18
2	Σ_u	427	413	100.56	0.00	0.00	0.00
3	Π_u	41i	39i	59.94	0.00	0.00	0.00
3	Π_u	41i	39i	59.94	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	2.407
Na3	0.000	0.000	-2.407

	S1	Na2	Na3
S1		2.4072	2.4072
Na2	2.4072		4.8143
Na3	2.4072	4.8143

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

using model chemistry: B3LYP/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	-722.882873
Energy at 298.15K
HF Energy	-722.882873
Nuclear repulsion energy	91.563512

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	304	294	14.50	327.15	0.09	0.17
2	A₁	50	49	35.97	7.99	0.75	0.86
3	B₂	393	380	77.70	17.83	0.75	0.86

Number	Element	Mulliken
1	S	-0.036
2	Na	0.018
3	Na	0.018

<r²>	136.979
(<r²>)^1/2	11.704

	S1	Na2	Na3
S1		2.4297	2.4297
Na2	2.4297		4.2973
Na3	2.4297	4.2973

Number	Element	Mulliken
1	S	-0.326
2	Na	0.163
3	Na	0.163

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

using model chemistry: B3LYP/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)