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	hartrees
Energy at 0K	-623.559580
Energy at 298.15K
HF Energy	-623.559580
Nuclear repulsion energy	181.238886

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'	1022	1022	0.00	30.70	0.08	0.14
2	A₂"	468	468	24.63	0.00	0.75	0.86
3	E'	1348	1348	159.27	6.03	0.75	0.86
3	E'	1348	1348	159.28	6.03	0.75	0.86
4	E'	498	498	21.60	3.75	0.75	0.86
4	E'	498	498	21.60	3.75	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	0.000
O2	0.000	1.445
O3	1.251	-0.722
O4	-1.251	-0.722

	S1	O2	O3	O4
S1		1.4449	1.4449	1.4449
O2	1.4449		2.5026	2.5026
O3	1.4449	2.5026		2.5026
O4	1.4449	2.5026	2.5026

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	O3	120.000		O2	S1	O4	120.000
O3	S1	O4	120.000

All results from a given calculation for SO₃ (Sulfur trioxide)

using model chemistry: PBEPBEultrafine/cc-pCVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	0.857
2	O	-0.286
3	O	-0.286
4	O	-0.286

<r²>	68.098
(<r²>)^1/2	8.252

All results from a given calculation for SO3 (Sulfur trioxide)

using model chemistry: PBEPBEultrafine/cc-pCVTZ

States and conformations

All results from a given calculation for SO₃ (Sulfur trioxide)