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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	-275.449126
Energy at 298.15K
HF Energy	-275.177315
Nuclear repulsion energy	117.380799

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	2085	1989	51.70	55.78	0.12	0.22
2	A₁	755	721	13.65	11.85	0.08	0.15
3	A₁	529	505	86.04	0.57	0.56	0.72
4	A₁	91	87	11.67	2.34	0.71	0.83
5	A₂	467	446	0.00	4.68	0.75	0.86
6	B₁	494	472	121.08	0.37	0.75	0.86
7	B₂	2088	1992	1172.92	3.61	0.75	0.86
8	B₂	1233	1176	96.07	0.66	0.75	0.86
9	B₂	457	436	14.23	2.92	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.549
B2	1.243	0.073
B3	-1.243	0.073
O4	2.389	-0.320
O5	-2.389	-0.320

	O1	B2	B3	O4	O5
O1		1.3309	1.3309	2.5424	2.5424
B2	1.3309		2.4862	1.2119	3.6536
B3	1.3309	2.4862		3.6536	1.2119
O4	2.5424	1.2119	3.6536		4.7785
O5	2.5424	3.6536	1.2119	4.7785

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

using model chemistry: B2PLYP=FULL/TZVP

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	-275.447407
Energy at 298.15K
HF Energy	-275.176526
Nuclear repulsion energy	116.604905

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	2087	1992	0.00	82.76	0.15	0.26
2	Σ_g	673	642	0.00	11.30	0.14	0.25
3	Σ_u	2123	2026	1603.10	0.00	0.00	0.00
4	Σ_u	1317	1257	90.29	0.00	0.00	0.00
5	Π_g	465	444	0.00	5.42	0.75	0.86
5	Π_g	465	444	0.00	5.42	0.75	0.86
6	Π_u	472	450	138.55	0.00	0.75	0.86
6	Π_u	472	450	138.55	0.00	0.75	0.86
7	Π_u	71i	68i	5.00	0.00	0.00	0.00
7	Π_u	71i	68i	5.00	0.00	0.00	0.00

	O1	B2	B3	O4	O5
O1		1.3153	1.3153	2.5286	2.5286
B2	1.3153		2.6306	1.2133	3.8439
B3	1.3153	2.6306		3.8439	1.2133
O4	2.5286	1.2133	3.8439		5.0572
O5	2.5286	3.8439	1.2133	5.0572

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	178.032		O1	B3	O5	178.032
B2	O1	B3	138.149

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/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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