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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	-2624.872459
Energy at 298.15K	-2624.872218
HF Energy	-2624.872459
Nuclear repulsion energy	307.138308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	953	908	0.00
2	A₂"	290	276	30.21
3	E'	1058	1008	104.76
3	E'	1058	1008	104.71
4	E'	348	331	29.99
4	E'	348	331	29.99

Atom	x (Å)	y (Å)
Se1	0.000	0.000
O2	0.000	1.598
O3	1.384	-0.799
O4	-1.384	-0.799

	Se1	O2	O3	O4
Se1		1.5981	1.5981	1.5981
O2	1.5981		2.7679	2.7679
O3	1.5981	2.7679		2.7679
O4	1.5981	2.7679	2.7679

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

using model chemistry: wB97X-D/6-31+G**

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	-2624.872466
Energy at 298.15K	-2624.872226
HF Energy	-2624.872466
Nuclear repulsion energy	307.143326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1059	1009	104.71
2	A₁	954	908	0.00
3	A₁	348	332	30.03
4	B₁	290	276	30.22
5	B₂	1059	1008	104.71
6	B₂	348	332	29.95

Atom	y (Å)	z (Å)
Se1	0.000	0.011
O2	0.000	-1.970
O3	1.337	0.961
O4	-1.337	0.961

	Se1	O2	O3	O4
Se1		1.9814	1.6401	1.6401
O2	1.9814		3.2215	3.2215
O3	1.6401	3.2215		2.6746
O4	1.6401	3.2215	2.6746

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	1.312
2	O	-0.437
3	O	-0.437
4	O	-0.437

<r²>	83.505
(<r²>)^1/2	9.138

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	Se1	O3	125.374		O2	Se1	O4	125.374
O3	Se1	O4	109.252

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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