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

	hartrees
Energy at 0K	-2628.253900
Energy at 298.15K	-2628.253538
HF Energy	-2628.253900
Nuclear repulsion energy	304.071009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	864	853	0.00
2	A₂"	251	248	21.04
3	E'	973	960	80.63
3	E'	973	960	80.64
4	E'	335	331	19.63
4	E'	335	331	19.63

Atom	x (Å)	y (Å)
Se1	0.000	0.000
O2	0.000	1.613
O3	1.397	-0.807
O4	-1.397	-0.807

	Se1	O2	O3	O4
Se1		1.6130	1.6130	1.6130
O2	1.6130		2.7938	2.7938
O3	1.6130	2.7938		2.7938
O4	1.6130	2.7938	2.7938

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

using model chemistry: B97D3/6-311+G(3df,2p)

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-2628.253916
Energy at 298.15K	-2628.253556
HF Energy	-2628.253916
Nuclear repulsion energy	304.075174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	974	961	80.71
2	A₁	865	853	0.00
3	A₁	336	332	19.58
4	B₁	251	248	21.04
5	B₂	973	960	80.57
6	B₂	336	332	19.70

Atom	y (Å)	z (Å)
Se1	0.000	-0.000
O2	0.000	-1.613
O3	1.397	0.807
O4	-1.397	0.807

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	1.333
2	O	-0.444
3	O	-0.444
4	O	-0.444

<r²>	84.371
(<r²>)^1/2	9.185

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	Se1	O3	125.257		O2	Se1	O4	125.257
O3	Se1	O4	109.486

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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