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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	-273.729660
Energy at 298.15K
HF Energy	-273.559844
Nuclear repulsion energy	115.023353

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	2090	2090	0.00	48.96	0.12	0.22
2	A₁	663	663	0.00	14.01	0.17	0.29
3	A₁	454	454	104.81	0.00	0.60	0.75
4	A₁	53	53	3.25	0.00	0.66	0.80
5	A₂	432	432	0.00	3.93	0.75	0.86
6	B₁	450	450	97.89	0.00	0.75	0.86
7	B₂	2173	2173	1152.29	0.00	0.75	0.86
8	B₂	1288	1288	88.54	0.00	0.75	0.86
9	B₂	432	432	0.00	3.93	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.000
B2	1.327	0.000
B3	-1.327	0.000
O4	2.564	-0.000
O5	-2.564	-0.000

	O1	B2	B3	O4	O5
O1		1.3265	1.3265	2.5638	2.5638
B2	1.3265		2.6530	1.2373	3.8903
B3	1.3265	2.6530		3.8903	1.2373
O4	2.5638	1.2373	3.8903		5.1276
O5	2.5638	3.8903	1.2373	5.1276

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

using model chemistry: B2PLYP/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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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	2090	2090	0.00	48.95	0.12	0.22
2	Σ_g	663	663	0.00	14.00	0.17	0.29
3	Σ_u	2173	2173	1152.07	0.00	0.00	0.00
4	Σ_u	1288	1288	88.72	0.00	0.00	0.00
5	Π_g	432	432	0.00	3.92	0.75	0.86
5	Π_g	432	432	0.00	3.92	0.75	0.86
6	Π_u	454	454	104.80	0.00	0.00	0.00
6	Π_u	454	454	104.80	0.00	0.00	0.00
7	Π_u	53	53	3.26	0.00	0.00	0.00
7	Π_u	53	53	3.26	0.00	0.00	0.00

	O1	B2	B3	O4	O5
O1		1.3266	1.3266	2.5638	2.5638
B2	1.3266		2.6532	1.2372	3.8904
B3	1.3266	2.6532		3.8904	1.2372
O4	2.5638	1.2372	3.8904		5.1277
O5	2.5638	3.8904	1.2372	5.1277

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	179.994		O1	B3	O5	179.994
B2	O1	B3	179.971

Number	Element	Mulliken
1	O	-0.611
2	B	0.648
3	B	0.648
4	O	-0.343
5	O	-0.343

	x	y	z	Total
	0.000	0.000	0.001	0.001
CHELPG
AIM
ESP

<r²>	141.933
(<r²>)^1/2	11.914

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

using model chemistry: B2PLYP/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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