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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	-721.522308
Energy at 298.15K
HF Energy	-721.320109
Nuclear repulsion energy	89.762240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	281	281	0.00
2	Σ_u	429	429	135.48
3	Π_u	19i	19i	84.22
3	Π_u	19i	19i	84.22

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.432
Na3	0.000	0.000	-2.432

	S1	Na2	Na3
S1		2.4318	2.4318
Na2	2.4318		4.8636
Na3	2.4318	4.8636

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

using model chemistry: CID/aug-cc-pV(T+d)Z

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	-721.522427
Energy at 298.15K
HF Energy	-721.320012
Nuclear repulsion energy	89.994971

	S1	Na2	Na3
S1		2.4379	2.4379
Na2	2.4379		4.7114
Na3	2.4379	4.7114

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

using model chemistry: CID/aug-cc-pV(T+d)Z

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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