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

	hartrees
Energy at 0K	-274.422670
Energy at 298.15K
HF Energy	-274.013981
Nuclear repulsion energy	116.107758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2119	1982	0.00
2	A₁	670	626	0.00
3	A₁	521	487	190.86
4	A₁	64	60	6.88
5	A₂	482	450	0.00
6	B₁	504	472	161.70
7	B₂	2155	2015	1682.06
8	B₂	1315	1230	70.08
9	B₂	482	450	0.00

Atom	y (Å)	z (Å)
O1	0.000	0.000
B2	1.320	0.000
B3	-1.320	0.000
O4	2.539	-0.000
O5	-2.539	-0.000

	O1	B2	B3	O4	O5
O1		1.3197	1.3197	2.5395	2.5395
B2	1.3197		2.6395	1.2197	3.8592
B3	1.3197	2.6395		3.8592	1.2197
O4	2.5395	1.2197	3.8592		5.0790
O5	2.5395	3.8592	1.2197	5.0790

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

using model chemistry: CID/6-31G

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2119	1982	0.00
2	Σ_g	670	626	0.00
3	Σ_u	2155	2015	1682.02
4	Σ_u	1315	1230	70.11
5	Π_g	482	450	0.00
5	Π_g	482	450	0.00
6	Π_u	521	487	190.84
6	Π_u	521	487	190.84
7	Π_u	64	60	6.88
7	Π_u	64	60	6.88

	O1	B2	B3	O4	O5
O1		1.3198	1.3198	2.5395	2.5395
B2	1.3198		2.6395	1.2197	3.8593
B3	1.3198	2.6395		3.8593	1.2197
O4	2.5395	1.2197	3.8593		5.0790
O5	2.5395	3.8593	1.2197	5.0790

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	179.998		O1	B3	O5	179.998
B2	O1	B3	179.998

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: CID/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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