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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	¹Σ_G
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-718.571685
Energy at 298.15K
HF Energy	-718.519327
Nuclear repulsion energy	91.828230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	284	284	0.00	448.57	0.09	0.16
2	Σ_u	411	411	109.79	0.00	0.00	0.00
3	Π_u	16i	16i	52.64	0.00	0.75	0.86
3	Π_u	16i	16i	52.64	0.00	0.54	0.70

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.377
Na3	0.000	0.000	-2.377

	S1	Na2	Na3
S1		2.3771	2.3771
Na2	2.3771		4.7542
Na3	2.3771	4.7542

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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	-718.573255
Energy at 298.15K
HF Energy	-718.518693
Nuclear repulsion energy	93.080293

	S1	Na2	Na3
S1		2.4105	2.4105
Na2	2.4105		4.0508
Na3	2.4105	4.0508

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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