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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	-722.833733
Energy at 298.15K
HF Energy	-722.833733
Nuclear repulsion energy	89.806784

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	266	266	0.00	527.99	0.07	0.13
2	Σ_u	405	405	79.78	0.00	0.00	0.00
3	Π_u	90i	90i	45.24	0.00	0.00	0.00
3	Π_u	90i	90i	45.24	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	2.431
Na3	0.000	0.000	-2.431

	S1	Na2	Na3
S1		2.4306	2.4306
Na2	2.4306		4.8612
Na3	2.4306	4.8612

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

using model chemistry: BLYP/daug-cc-pVDZ

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	-722.838663
Energy at 298.15K
HF Energy	-722.838663
Nuclear repulsion energy	90.982761

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	298	298	13.74	434.73	0.10	0.18
2	A₁	55	55	25.85	28.00	0.54	0.70
3	B₂	364	364	53.37	36.04	0.75	0.86

Number	Element	Mulliken
1	S	-1.943
2	Na	0.972
3	Na	0.972

<r²>	140.106
(<r²>)^1/2	11.837

	S1	Na2	Na3
S1		2.4630	2.4630
Na2	2.4630		4.1697
Na3	2.4630	4.1697

Number	Element	Mulliken
1	S	-1.645
2	Na	0.823
3	Na	0.823

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

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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