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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	-721.429122
Energy at 298.15K
HF Energy	-721.286264
Nuclear repulsion energy	90.035279

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	285	271	0.00	194.60	0.10	0.19
2	Σ_u	431	409	127.56	0.00	0.00	0.00
3	Π_u	55i	52i	80.46	0.00	0.00	0.00
3	Π_u	55i	52i	80.46	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	2.424
Na3	0.000	0.000	-2.424

	S1	Na2	Na3
S1		2.4244	2.4244
Na2	2.4244		4.8489
Na3	2.4244	4.8489

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

using model chemistry: MP2/6-311G*

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	-721.431814
Energy at 298.15K
HF Energy	-721.283743
Nuclear repulsion energy	91.492550

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	319	303	16.06	374.07	0.04	0.09
2	A₁	61	58	29.74	20.97	0.39	0.56
3	B₂	395	376	92.25	10.83	0.75	0.86

	S1	Na2	Na3
S1		2.4428	2.4428
Na2	2.4428		4.2013
Na3	2.4428	4.2013

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

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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