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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	-722.422908
Energy at 298.15K
HF Energy	-721.319746
Nuclear repulsion energy	90.470544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	279	279	0.00
2	Σ_u	427	427	123.79
3	Π_u	24i	24i	74.46
3	Π_u	24i	24i	74.46

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		2.4128	2.4128
Na2	2.4128		4.8256
Na3	2.4128	4.8256

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

using model chemistry: MP2=FULL/aug-cc-pCVTZ

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	-722.423545
Energy at 298.15K
HF Energy	-721.319078
Nuclear repulsion energy	91.187502

	S1	Na2	Na3
S1		2.4320	2.4320
Na2	2.4320		4.3870
Na3	2.4320	4.3870

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

using model chemistry: MP2=FULL/aug-cc-pCVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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