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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	-721.817177
Energy at 298.15K
HF Energy	-721.286165
Nuclear repulsion energy	90.536043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	292	292	0.00
2	Σ_u	440	440	132.57
3	Π_u	51i	51i	85.11
3	Π_u	51i	51i	85.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.411
Na3	0.000	0.000	-2.411

	S1	Na2	Na3
S1		2.4110	2.4110
Na2	2.4110		4.8221
Na3	2.4110	4.8221

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

using model chemistry: MP3=FULL/6-311G*

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	-721.819408
Energy at 298.15K
HF Energy	-721.283894
Nuclear repulsion energy	91.929013

	S1	Na2	Na3
S1		2.4270	2.4270
Na2	2.4270		4.2179
Na3	2.4270	4.2179

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

using model chemistry: MP3=FULL/6-311G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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