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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	-10.608169
Energy at 298.15K
HF Energy	-10.608169
Nuclear repulsion energy	2.725570

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	274	274	0.00	164.24	0.09	0.17
2	Σ_u	416	416	130.30	0.00	0.00	0.00
3	Π_u	31i	31i	75.42	0.00	0.00	0.00
3	Π_u	31i	31i	75.42	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	2.427
Na3	0.000	0.000	-2.427

	S1	Na2	Na3
S1		2.4269	2.4269
Na2	2.4269		4.8538
Na3	2.4269	4.8538

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

using model chemistry: wB97X-D/CEP-121G*

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	-10.609013
Energy at 298.15K
HF Energy	-10.609013
Nuclear repulsion energy	2.719285

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	292	292	15.27	182.38	0.07	0.14
2	A₁	45	45	48.91	7.43	0.72	0.84
3	B₂	388	388	109.28	1.79	0.75	0.86

Number	Element	Mulliken
1	S	-1.075
2	Na	0.538
3	Na	0.538

<r²>	16.359
(<r²>)^1/2	4.045

	S1	Na2	Na3
S1		2.4424	2.4424
Na2	2.4424		4.4334
Na3	2.4424	4.4334

Number	Element	Mulliken
1	S	-0.999
2	Na	0.500
3	Na	0.500

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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