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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	-721.605893
Energy at 298.15K
HF Energy	-721.317066
Nuclear repulsion energy	92.031725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	323	323	0.00
2	Σ_u	447	447	120.92
3	Π_u	32i	32i	80.45
3	Π_u	32i	32i	80.45

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.372
Na3	0.000	0.000	-2.372

	S1	Na2	Na3
S1		2.3719	2.3719
Na2	2.3719		4.7437
Na3	2.3719	4.7437

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

using model chemistry: CCSD=FULL/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	-721.605908
Energy at 298.15K
HF Energy	-721.317075
Nuclear repulsion energy	92.045453

	S1	Na2	Na3
S1		2.3723	2.3723
Na2	2.3723		4.7341
Na3	2.3723	4.7341

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

using model chemistry: CCSD=FULL/daug-cc-pVTZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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