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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	-275.485830
Energy at 298.15K
HF Energy	-275.181566
Nuclear repulsion energy	117.437318

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	1998	35.53	55.34	0.12	0.22
2	A₁	739	707	9.80	10.11	0.08	0.15
3	A₁	524	501	85.14	0.55	0.13	0.23
4	A₁	88	84	11.31	1.46	0.61	0.75
5	A₂	469	448	0.00	2.21	0.75	0.86
6	B₁	486	464	105.35	0.13	0.75	0.86
7	B₂	2101	2008	1167.89	2.03	0.75	0.86
8	B₂	1252	1196	91.95	0.47	0.75	0.86
9	B₂	460	440	10.50	1.69	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.489
B2	1.253	0.061
B3	-1.253	0.061
O4	2.415	-0.282
O5	-2.415	-0.282

	O1	B2	B3	O4	O5
O1		1.3245	1.3245	2.5346	2.5346
B2	1.3245		2.5070	1.2106	3.6840
B3	1.3245	2.5070		3.6840	1.2106
O4	2.5346	1.2106	3.6840		4.8291
O5	2.5346	3.6840	1.2106	4.8291

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-275.484504
Energy at 298.15K
HF Energy	-275.180390
Nuclear repulsion energy	116.907160

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	2094	2002	0.00	75.67	0.14	0.25
2	Σ_g	676	646	0.00	10.90	0.13	0.22
3	Σ_u	2134	2040	1509.87	0.00	0.00	0.00
4	Σ_u	1322	1263	86.29	0.00	0.00	0.00
5	Π_g	471	450	0.00	2.48	0.75	0.86
5	Π_g	471	450	0.00	2.48	0.75	0.86
6	Π_u	455	434	113.75	0.00	0.00	0.00
6	Π_u	455	434	113.75	0.00	0.00	0.00
7	Π_u	85i	81i	4.75	0.00	0.00	0.00
7	Π_u	85i	81i	4.75	0.00	0.00	0.00

	O1	B2	B3	O4	O5
O1		1.3103	1.3103	2.5221	2.5221
B2	1.3103		2.6207	1.2118	3.8325
B3	1.3103	2.6207		3.8325	1.2118
O4	2.5221	1.2118	3.8325		5.0443
O5	2.5221	3.8325	1.2118	5.0443

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	177.618		O1	B3	O5	177.618
B2	O1	B3	142.317

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: B2PLYP=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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