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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	-272.623397
Energy at 298.15K
HF Energy	-272.623397
Nuclear repulsion energy	116.757230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2256	2043	0.00	26.27	0.07	0.13
2	Σ_g	705	638	0.00	6.28	0.14	0.25
3	Σ_u	2302	2085	1630.73	0.00	0.00	0.00
4	Σ_u	1384	1254	56.55	0.00	0.00	0.00
5	Π_g	479	434	0.00	3.80	0.75	0.86
5	Π_g	479	434	0.00	3.80	0.75	0.86
6	Π_u	551	499	230.92	0.00	0.00	0.00
6	Π_u	551	499	230.92	0.00	0.00	0.00
7	Π_u	90	82	10.85	0.00	0.00	0.00
7	Π_u	90	82	10.85	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.000
B2	0.000	0.000	-1.315
B3	0.000	0.000	1.315
O4	0.000	0.000	-2.525
O5	0.000	0.000	2.525

	O1	B2	B3	O4	O5
O1		1.3153	1.3153	2.5252	2.5252
B2	1.3153		2.6307	1.2099	3.8405
B3	1.3153	2.6307		3.8405	1.2099
O4	2.5252	1.2099	3.8405		5.0504
O5	2.5252	3.8405	1.2099	5.0504

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

using model chemistry: HF/3-21G

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

Number	Element	Mulliken
1	O	-0.803
2	B	0.891
3	B	0.891
4	O	-0.490
5	O	-0.490

<r²>	139.405
(<r²>)^1/2	11.807

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: HF/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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