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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	-721.534164
Energy at 298.15K
HF Energy	-721.317974
Nuclear repulsion energy	89.378418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	275	275	0.00
2	Σ_u	420	420	126.00
3	Π_u	41i	41i	78.82
3	Π_u	41i	41i	78.82

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.442
Na3	0.000	0.000	-2.442

	S1	Na2	Na3
S1		2.4423	2.4423
Na2	2.4423		4.8845
Na3	2.4423	4.8845

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

using model chemistry: QCISD/daug-cc-pVTZ

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	-721.534745
Energy at 298.15K
HF Energy	-721.317512
Nuclear repulsion energy	89.970329

	S1	Na2	Na3
S1		2.4563	2.4563
Na2	2.4563		4.5293
Na3	2.4563	4.5293

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

using model chemistry: QCISD/daug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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