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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	-275.252467
Energy at 298.15K
HF Energy	-274.237135
Nuclear repulsion energy	117.708710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2107	2107
2	A₁	744	744
3	A₁	539	539
4	A₁	84	84
5	A₂	485	485
6	B₁	513	513
7	B₂	2113	2113
8	B₂	1254	1254
9	B₂	477	477

Atom	y (Å)	z (Å)
O1	0.000	0.498
B2	1.250	0.065
B3	-1.250	0.065
O4	2.404	-0.290
O5	-2.404	-0.290

	O1	B2	B3	O4	O5
O1		1.3226	1.3226	2.5298	2.5298
B2	1.3226		2.4998	1.2076	3.6712
B3	1.3226	2.4998		3.6712	1.2076
O4	2.5298	1.2076	3.6712		4.8082
O5	2.5298	3.6712	1.2076	4.8082

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

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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	-275.251294
Energy at 298.15K
HF Energy	-274.236040
Nuclear repulsion energy	117.124169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2111	2111
2	Σ_g	679	679
3	Σ_u	2142	2142
4	Σ_u	1325	1325
5	Π_g	489	489
5	Π_g	489	489
6	Π_u	493	493
6	Π_u	493	493
7	Π_u	66i	66i
7	Π_u	67i	67i

	O1	B2	B3	O4	O5
O1		1.3085	1.3085	2.5172	2.5172
B2	1.3085		2.6170	1.2087	3.8258
B3	1.3085	2.6170		3.8258	1.2087
O4	2.5172	1.2087	3.8258		5.0345
O5	2.5172	3.8258	1.2087	5.0345

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	178.022		O1	B3	O5	178.022
B2	O1	B3	141.836

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)=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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