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	hartrees
Energy at 0K	-623.444079
Energy at 298.15K	-623.446142
HF Energy	-623.444079
Nuclear repulsion energy	183.817950

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'	1101	1053	0.00	28.95	0.07	0.12
2	A₂"	505	483	32.46	0.00	0.75	0.86
3	E'	1439	1377	170.49	4.45	0.75	0.86
3	E'	1439	1377	170.49	4.45	0.75	0.86
4	E'	527	504	25.40	2.79	0.75	0.86
4	E'	527	504	25.40	2.79	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	0.000
O2	0.000	1.425
O3	1.234	-0.712
O4	-1.234	-0.712

	S1	O2	O3	O4
S1		1.4246	1.4246	1.4246
O2	1.4246		2.4675	2.4675
O3	1.4246	2.4675		2.4675
O4	1.4246	2.4675	2.4675

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: PBE1PBE/6-31G(2df,p)

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	0.692
2	O	-0.231
3	O	-0.231
4	O	-0.231

<r²>	66.400
(<r²>)^1/2	8.149

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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