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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	-2628.270109
Energy at 298.15K	-2628.269701
HF Energy	-2628.270109
Nuclear repulsion energy	302.403085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	840	828	0.00
2	A₂"	255	252	20.63
3	E'	947	934	85.06
3	E'	947	934	85.10
4	E'	320	315	22.99
4	E'	320	315	22.99

Atom	x (Å)	y (Å)
Se1	0.000	0.000
O2	0.000	1.622
O3	1.405	-0.811
O4	-1.405	-0.811

	Se1	O2	O3	O4
Se1		1.6219	1.6219	1.6219
O2	1.6219		2.8092	2.8092
O3	1.6219	2.8092		2.8092
O4	1.6219	2.8092	2.8092

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

using model chemistry: B97D3/TZVP

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	-2628.270096
Energy at 298.15K	-2628.269686
HF Energy	-2628.270096
Nuclear repulsion energy	302.399956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	948	934	85.20
2	A₁	840	828	0.00
3	A₁	320	315	22.86
4	B₁	255	251	20.61
5	B₂	947	933	84.99
6	B₂	320	315	23.11

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	1.034
2	O	-0.345
3	O	-0.345
4	O	-0.345

<r²>	85.170
(<r²>)^1/2	9.229

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	Se1	O3	119.994		O2	Se1	O4	119.994
O3	Se1	O4	120.012

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

using model chemistry: B97D3/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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