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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	-2627.128823
Energy at 298.15K	-2627.128569
HF Energy	-2627.128823
Nuclear repulsion energy	308.604349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	936	894	0.00
2	A₂"	285	273	31.36
3	E'	1042	995	107.56
3	E'	1042	995	107.52
4	E'	345	329	32.75
4	E'	345	329	32.75

Atom	x (Å)	y (Å)
Se1	0.000	0.000
O2	0.000	1.589
O3	1.376	-0.795
O4	-1.376	-0.795

	Se1	O2	O3	O4
Se1		1.5893	1.5893	1.5893
O2	1.5893		2.7528	2.7528
O3	1.5893	2.7528		2.7528
O4	1.5893	2.7528	2.7528

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

using model chemistry: wB97X-D/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	-2627.128820
Energy at 298.15K	-2627.128566
HF Energy	-2627.128820
Nuclear repulsion energy	308.599985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1041	994	107.40
2	A₁	936	894	0.00
3	A₁	345	329	32.78
4	B₁	285	272	31.36
5	B₂	1042	995	107.57
6	B₂	345	329	32.70

Atom	y (Å)	z (Å)
Se1	0.000	0.012
O2	0.000	-1.971
O3	1.336	0.959
O4	-1.336	0.959

	Se1	O2	O3	O4
Se1		1.9831	1.6380	1.6380
O2	1.9831		3.2206	3.2206
O3	1.6380	3.2206		2.6727
O4	1.6380	3.2206	2.6727

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	1.181
2	O	-0.394
3	O	-0.394
4	O	-0.394

<r²>	82.843
(<r²>)^1/2	9.102

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	Se1	O3	125.327		O2	Se1	O4	125.327
O3	Se1	O4	109.346

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

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (C2V)

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