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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	C2V	¹A₁

	hartrees
Energy at 0K	-2628.336461
Energy at 298.15K	-2628.336099
HF Energy	-2628.336461
Nuclear repulsion energy	303.686192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	863	850	0.00
2	A₂"	251	247	20.13
3	E'	971	956	80.70
3	E'	971	956	80.68
4	E'	334	329	19.39
4	E'	334	329	19.39

Atom	x (Å)	y (Å)
Se1	0.000	0.000
O2	0.000	1.615
O3	1.399	-0.808
O4	-1.399	-0.808

	Se1	O2	O3	O4
Se1		1.6151	1.6151	1.6151
O2	1.6151		2.7973	2.7973
O3	1.6151	2.7973		2.7974
O4	1.6151	2.7973	2.7974

All results from a given calculation for SeO₃ (selenium trioxide)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	972	957	80.81
2	A₁	864	850	0.00
3	A₁	334	329	19.32
4	B₁	251	247	20.13
5	B₂	972	957	80.67
6	B₂	334	329	19.50

Atom	y (Å)	z (Å)
Se1	0.000	-0.000
O2	0.000	-1.615
O3	1.398	0.807
O4	-1.398	0.807

	Se1	O2	O3	O4
Se1		1.6149	1.6148	1.6148
O2	1.6149		2.7971	2.7971
O3	1.6148	2.7971		2.7969
O4	1.6148	2.7971	2.7969

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	Se1	O3	120.000		O2	Se1	O4	120.000
O3	Se1	O4	120.000

Number	Element	Mulliken
1	Se	2.049
2	O	-0.683
3	O	-0.683
4	O	-0.683

<r²>	84.533
(<r²>)^1/2	9.194

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	Se1	O3	120.004		O2	Se1	O4	120.004
O3	Se1	O4	119.993

All results from a given calculation for SeO3 (selenium trioxide)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

All results from a given calculation for SeO₃ (selenium trioxide)