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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_G
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-722.376797
Energy at 298.15K
HF Energy	-722.352490
Nuclear repulsion energy	90.009699

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	275	0.00	521.54	0.09	0.17
2	Σ_u	426	426	108.84	0.00	0.00	0.00
3	Π_u	32i	32i	59.20	0.00	0.00	0.00
3	Π_u	32i	32i	59.20	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	2.425
Na3	0.000	0.000	-2.425

	S1	Na2	Na3
S1		2.4251	2.4251
Na2	2.4251		4.8503
Na3	2.4251	4.8503

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

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	-722.377672
Energy at 298.15K
HF Energy	-722.351569
Nuclear repulsion energy	90.278907

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	288	288	3.63	623.83	0.09	0.17
2	A₁	43	43	35.82	17.80	0.72	0.84
3	B₂	387	387	80.34	20.75	0.75	0.86

	S1	Na2	Na3
S1		2.4603	2.4603
Na2	2.4603		4.3948
Na3	2.4603	4.3948

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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