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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	-721.459947
Energy at 298.15K
HF Energy	-721.296649
Nuclear repulsion energy	88.875111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	271	271	0.00
2	Σ_u	413	413	133.81
3	Π_u	49i	49i	82.62
3	Π_u	49i	49i	82.62

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.456
Na3	0.000	0.000	-2.456

	S1	Na2	Na3
S1		2.4561	2.4561
Na2	2.4561		4.9122
Na3	2.4561	4.9122

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

using model chemistry: CISD/daug-cc-pVDZ

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	-721.461127
Energy at 298.15K
HF Energy	-721.297008
Nuclear repulsion energy	89.740685

	S1	Na2	Na3
S1		2.4680	2.4680
Na2	2.4680		4.4878
Na3	2.4680	4.4878

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

using model chemistry: CISD/daug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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