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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	D*H	¹Σ_G

	hartrees
Energy at 0K	-274.853062
Energy at 298.15K
HF Energy	-274.140965
Nuclear repulsion energy	116.750454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2085	2001
2	A₁	743	713
3	A₁	524	503
4	A₁	82	79
5	A₂	462	444
6	B₁	488	469
7	B₂	2097	2013
8	B₂	1224	1175
9	B₂	453	435

Atom	y (Å)	z (Å)
O1	0.000	0.555
B2	1.246	0.073
B3	-1.246	0.073
O4	2.401	-0.323
O5	-2.401	-0.323

	O1	B2	B3	O4	O5
O1		1.3366	1.3366	2.5566	2.5566
B2	1.3366		2.4929	1.2205	3.6689
B3	1.3366	2.4929		3.6689	1.2205
O4	2.5566	1.2205	3.6689		4.8021
O5	2.5566	3.6689	1.2205	4.8021

All results from a given calculation for B₂O₃ (diboron trioxide)

using model chemistry: CCSD(T)/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-274.851842
Energy at 298.15K
HF Energy	-274.141709
Nuclear repulsion energy	116.062088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2096	2012
2	Σ_g	671	644
3	Σ_u	2136	2050
4	Σ_u	1312	1259
5	Π_g	470	451
5	Π_g	470	451
6	Π_u	472	453
6	Π_u	472	453
7	Π_u	62i	59i
7	Π_u	62i	59i

	O1	B2	B3	O4	O5
O1		1.3187	1.3187	2.5404	2.5404
B2	1.3187		2.6373	1.2217	3.8590
B3	1.3187	2.6373		3.8590	1.2217
O4	2.5404	1.2217	3.8590		5.0807
O5	2.5404	3.8590	1.2217	5.0807

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	177.752		O1	B3	O5	177.752
B2	O1	B3	137.670

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	180.000		O1	B3	O5	180.000
B2	O1	B3	180.000

All results from a given calculation for B2O3 (diboron trioxide)

using model chemistry: CCSD(T)/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

All results from a given calculation for B₂O₃ (diboron trioxide)