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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	-275.419534
Energy at 298.15K
HF Energy	-275.419534
Nuclear repulsion energy	115.148010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	2002	1987	0.00	58.60	0.17	0.29
2	A₁	643	638	0.00	13.31	0.18	0.30
3	A₁	475	471	97.54	0.00	0.48	0.65
4	A₁	84	83	6.88	0.00	0.32	0.48
5	A₂	442	439	0.00	3.73	0.75	0.86
6	B₁	114	113	17.75	0.00	0.75	0.86
7	B₂	2070	2054	1269.17	0.00	0.75	0.86
8	B₂	1253	1243	47.87	0.00	0.75	0.86
9	B₂	442	439	0.00	3.73	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.000
B2	1.324	-0.000
B3	-1.324	-0.000
O4	2.561	0.000
O5	-2.561	0.000

	O1	B2	B3	O4	O5
O1		1.3239	1.3239	2.5611	2.5611
B2	1.3239		2.6478	1.2372	3.8850
B3	1.3239	2.6478		3.8850	1.2372
O4	2.5611	1.2372	3.8850		5.1222
O5	2.5611	3.8850	1.2372	5.1222

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

using model chemistry: BLYP/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)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2002	1987	0.00	58.59	0.17	0.29
2	Σ_g	643	638	0.00	13.31	0.18	0.30
3	Σ_u	2069	2054	1268.97	0.00	0.00	0.00
4	Σ_u	1253	1243	48.03	0.00	0.00	0.00
5	Π_g	442	439	0.00	3.73	0.75	0.86
5	Π_g	442	439	0.00	3.73	0.75	0.86
6	Π_u	475	471	97.54	0.00	0.00	0.00
6	Π_u	475	471	97.54	0.00	0.00	0.00
7	Π_u	84	83	6.89	0.00	0.00	0.00
7	Π_u	84	83	6.89	0.00	0.00	0.00

	O1	B2	B3	O4	O5
O1		1.3240	1.3240	2.5612	2.5612
B2	1.3240		2.6480	1.2372	3.8852
B3	1.3240	2.6480		3.8852	1.2372
O4	2.5612	1.2372	3.8852		5.1223
O5	2.5612	3.8852	1.2372	5.1223

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	179.989		O1	B3	O5	179.989
B2	O1	B3	179.987

Number	Element	Mulliken
1	O	-0.459
2	B	0.523
3	B	0.523
4	O	-0.293
5	O	-0.293

	x	y	z	Total
	0.000	0.000	-0.001	0.001
CHELPG
AIM
ESP

<r²>	141.826
(<r²>)^1/2	11.909

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

using model chemistry: BLYP/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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