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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	-2627.202200
Energy at 298.15K	-2627.201998
HF Energy	-2627.202200
Nuclear repulsion energy	309.499622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	958	917	0.00
2	A₂"	283	271	29.75
3	E'	1066	1020	97.47
3	E'	1066	1020	97.39
4	E'	364	348	26.86
4	E'	364	348	26.87

Atom	x (Å)	y (Å)
Se1	0.000	0.000
O2	0.000	1.584
O3	1.372	-0.792
O4	-1.372	-0.792

	Se1	O2	O3	O4
Se1		1.5840	1.5840	1.5840
O2	1.5840		2.7436	2.7436
O3	1.5840	2.7436		2.7436
O4	1.5840	2.7436	2.7436

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

using model chemistry: wB97X-D/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-2627.202203
Energy at 298.15K	-2627.202002
HF Energy	-2627.202203
Nuclear repulsion energy	309.507760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1066	1019	97.32
2	A₁	958	917	0.00
3	A₁	364	348	26.97
4	B₁	283	270	29.75
5	B₂	1067	1020	97.47
6	B₂	364	348	26.77

Atom	y (Å)	z (Å)
Se1	0.000	0.012
O2	0.000	-1.972
O3	1.334	0.959
O4	-1.334	0.959

	Se1	O2	O3	O4
Se1		1.9843	1.6358	1.6358
O2	1.9843		3.2204	3.2204
O3	1.6358	3.2204		2.6676
O4	1.6358	3.2204	2.6676

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	2.177
2	O	-0.726
3	O	-0.726
4	O	-0.726

<r²>	82.307
(<r²>)^1/2	9.072

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/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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