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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	-274.075388
Energy at 298.15K
HF Energy	-274.075388
Nuclear repulsion energy	117.081163

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	2223	2000	0.00	36.06	0.10	0.18
2	A₁	695	625	0.00	5.85	0.12	0.21
3	A₁	623	561	257.10	0.00	0.70	0.82
4	A₁	85	76	12.76	0.00	0.73	0.84
5	A₂	553	498	0.00	5.76	0.75	0.86
6	B₁	574	516	177.62	0.00	0.75	0.86
7	B₂	2261	2035	2191.33	0.00	0.75	0.86
8	B₂	1374	1237	33.30	0.00	0.75	0.86
9	B₂	553	498	0.00	5.76	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.000
B2	1.310	0.000
B3	-1.310	0.000
O4	2.518	-0.000
O5	-2.518	-0.000

	O1	B2	B3	O4	O5
O1		1.3098	1.3098	2.5183	2.5183
B2	1.3098		2.6196	1.2085	3.8281
B3	1.3098	2.6196		3.8281	1.2085
O4	2.5183	1.2085	3.8281		5.0366
O5	2.5183	3.8281	1.2085	5.0366

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

using model chemistry: HF/LANL2DZ

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	2223	2000	0.00	36.06	0.10	0.18
2	Σ_g	695	625	0.00	5.85	0.12	0.21
3	Σ_u	2261	2035	2191.28	0.00	0.00	0.00
4	Σ_u	1374	1237	33.33	0.00	0.00	0.00
5	Π_g	553	498	0.00	5.76	0.75	0.86
5	Π_g	553	498	0.00	5.76	0.75	0.86
6	Π_u	623	561	257.09	0.00	0.00	0.00
6	Π_u	623	561	257.09	0.00	0.00	0.00
7	Π_u	85	76	12.76	0.00	0.00	0.00
7	Π_u	85	76	12.76	0.00	0.00	0.00

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	179.996		O1	B3	O5	179.996
B2	O1	B3	179.999

Number	Element	Mulliken
1	O	-0.510
2	B	0.598
3	B	0.598
4	O	-0.343
5	O	-0.343

	x	y	z	Total
	0.000	0.000	0.001	0.001
CHELPG
AIM
ESP

<r²>	139.588
(<r²>)^1/2	11.815

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

using model chemistry: HF/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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