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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	-722.842467
Energy at 298.15K
HF Energy	-722.842467
Nuclear repulsion energy	90.064677

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	269	268	0.00	2121.25	0.20	0.34
2	Σ_u	412	410	78.19	0.00	0.32	0.48
3	Π_u	54i	53i	45.74	0.00	0.00	0.00
3	Π_u	54i	53i	45.74	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	2.424
Na3	0.000	0.000	-2.424

	S1	Na2	Na3
S1		2.4237	2.4237
Na2	2.4237		4.8473
Na3	2.4237	4.8473

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

using model chemistry: BLYP/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	-722.845238
Energy at 298.15K
HF Energy	-722.845238
Nuclear repulsion energy	91.083622

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	295	294	12.52	403.70	0.10	0.19
2	A₁	57	57	27.13	23.84	0.58	0.73
3	B₂	368	366	57.53	28.04	0.75	0.86

Number	Element	Mulliken
1	S	0.182
2	Na	-0.091
3	Na	-0.091

<r²>	139.397
(<r²>)^1/2	11.807

	S1	Na2	Na3
S1		2.4556	2.4556
Na2	2.4556		4.2046
Na3	2.4556	4.2046

Number	Element	Mulliken
1	S	-0.232
2	Na	0.116
3	Na	0.116

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

using model chemistry: BLYP/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)