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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	-722.412377
Energy at 298.15K
HF Energy	-722.359917
Nuclear repulsion energy	90.684051

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	281	266	0.00	442.13	0.10	0.18
2	Σ_u	428	406	111.47	0.00	0.00	0.00
3	Π_u	47i	45i	54.09	0.00	0.00	0.00
3	Π_u	47i	45i	54.09	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	2.407
Na3	0.000	0.000	-2.407

	S1	Na2	Na3
S1		2.4071	2.4071
Na2	2.4071		4.8142
Na3	2.4071	4.8142

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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	-722.415724
Energy at 298.15K
HF Energy	-722.360707
Nuclear repulsion energy	91.907665

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	316	300	9.68	497.31	0.07	0.13
2	A₁	70	66	24.55	21.83	0.72	0.84
3	B₂	384	364	76.02	20.91	0.75	0.86

Number	Element	Mulliken
1	S	-0.821
2	Na	0.410
3	Na	0.410

<r²>	137.358
(<r²>)^1/2	11.720

	S1	Na2	Na3
S1		2.4412	2.4412
Na2	2.4412		4.1036
Na3	2.4412	4.1036

Number	Element	Mulliken
1	S	-0.696
2	Na	0.348
3	Na	0.348

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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