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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	-721.489293
Energy at 298.15K
HF Energy	-721.291029
Nuclear repulsion energy	89.438943

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	276	260	0.00	161.60	0.07	0.14
2	Σ_u	423	399	125.98	0.00	0.00	0.00
3	Π_u	25i	24i	73.91	0.00	0.00	0.00
3	Π_u	25i	24i	73.91	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.000
Na2	0.000	0.000	2.441
Na3	0.000	0.000	-2.441

	S1	Na2	Na3
S1		2.4406	2.4406
Na2	2.4406		4.8812
Na3	2.4406	4.8812

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

using model chemistry: MP2/6-311+G(3df,2p)

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	-721.489623
Energy at 298.15K
HF Energy	-721.290567
Nuclear repulsion energy	89.960421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	291	274	11.85	252.78	0.05	0.10
2	A₁	33	31	53.02	7.06	0.22	0.36
3	B₂	403	380	108.07	5.78	0.75	0.86

	S1	Na2	Na3
S1		2.4525	2.4525
Na2	2.4525		4.5704
Na3	2.4525	4.5704

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

using model chemistry: MP2/6-311+G(3df,2p)

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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