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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	-721.962857
Energy at 298.15K
HF Energy	-721.291056
Nuclear repulsion energy	90.474456

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	283	267	0.00	153.12	0.07	0.13
2	Σ_u	434	409	123.81	0.00	0.00	0.00
3	Π_u	23i	21i	71.67	0.00	0.00	0.00
3	Π_u	23i	21i	71.67	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	2.413
Na3	0.000	0.000	-2.413

	S1	Na2	Na3
S1		2.4127	2.4127
Na2	2.4127		4.8254
Na3	2.4127	4.8254

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

using model chemistry: MP2=FULL/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	-721.963157
Energy at 298.15K
HF Energy	-721.290545
Nuclear repulsion energy	91.057615

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	300	283	12.36	249.55	0.05	0.10
2	A₁	32	30	49.01	7.43	0.24	0.39
3	B₂	412	388	105.77	5.13	0.75	0.86

	S1	Na2	Na3
S1		2.4258	2.4258
Na2	2.4258		4.4869
Na3	2.4258	4.4869

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

using model chemistry: MP2=FULL/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)