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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	-721.470972
Energy at 298.15K
HF Energy	-721.296597
Nuclear repulsion energy	88.652495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	267	267	0.00
2	Σ_u	408	408	125.23
3	Π_u	53i	53i	76.16
3	Π_u	53i	53i	76.16

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.462
Na3	0.000	0.000	-2.462

	S1	Na2	Na3
S1		2.4623	2.4623
Na2	2.4623		4.9245
Na3	2.4623	4.9245

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

using model chemistry: QCISD/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	-721.472677
Energy at 298.15K
HF Energy	-721.296675
Nuclear repulsion energy	89.700247

	S1	Na2	Na3
S1		2.4799	2.4799
Na2	2.4799		4.3888
Na3	2.4799	4.3888

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

using model chemistry: QCISD/daug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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