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	hartrees
Energy at 0K	-623.791353
Energy at 298.15K	-623.793263
HF Energy	-623.791353
Nuclear repulsion energy	177.974577

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'	992	964	0.00	26.83	0.10	0.18
2	A₂"	450	438	28.11	0.00	0.75	0.86
3	E'	1310	1274	166.20	5.62	0.75	0.86
3	E'	1310	1274	166.20	5.62	0.75	0.86
4	E'	473	460	25.20	4.69	0.75	0.86
4	E'	473	460	25.21	4.69	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	0.000
O2	0.000	1.471
O3	1.274	-0.736
O4	-1.274	-0.736

	S1	O2	O3	O4
S1		1.4714	1.4714	1.4714
O2	1.4714		2.5485	2.5485
O3	1.4714	2.5485		2.5485
O4	1.4714	2.5485	2.5485

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: TPSSh/cc-pVDZ

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	1.011
2	O	-0.337
3	O	-0.337
4	O	-0.337

<r²>	69.966
(<r²>)^1/2	8.365

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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