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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	-274.887988
Energy at 298.15K
HF Energy	-274.158258
Nuclear repulsion energy	116.337413

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	2018	1935	50.11	85.49	0.09	0.16
2	A₁	743	712	15.66	15.38	0.08	0.14
3	A₁	546	524	61.44	1.52	0.12	0.21
4	A₁	106	102	12.07	1.85	0.62	0.77
5	A₂	476	457	0.00	2.55	0.75	0.86
6	B₁	494	473	95.24	0.23	0.75	0.86
7	B₂	2024	1941	1012.88	4.32	0.75	0.86
8	B₂	1159	1111	100.53	0.92	0.75	0.86
9	B₂	462	443	14.03	1.39	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.614
B2	1.235	0.076
B3	-1.235	0.076
O4	2.384	-0.355
O5	-2.384	-0.355

	O1	B2	B3	O4	O5
O1		1.3471	1.3471	2.5730	2.5730
B2	1.3471		2.4701	1.2268	3.6443
B3	1.3471	2.4701		3.6443	1.2268
O4	2.5730	1.2268	3.6443		4.7675
O5	2.5730	3.6443	1.2268	4.7675

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

using model chemistry: MP2/aug-cc-pVDZ

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	-274.884040
Energy at 298.15K
HF Energy	-274.156254
Nuclear repulsion energy	115.426121

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	2025	1942	0.00	120.17	0.12	0.21
2	Σ_g	647	620	0.00	15.44	0.11	0.20
3	Σ_u	2063	1978	1569.04	0.00	0.00	0.00
4	Σ_u	1253	1201	113.70	0.00	0.00	0.00
5	Π_g	483	463	0.00	2.80	0.75	0.86
5	Π_g	483	463	0.00	2.80	0.75	0.86
6	Π_u	448	430	107.02	0.00	0.00	0.00
6	Π_u	448	430	107.02	0.00	0.00	0.00
7	Π_u	112i	107i	3.01	0.00	0.00	0.00
7	Π_u	112i	107i	3.01	0.00	0.00	0.00

	O1	B2	B3	O4	O5
O1		1.3265	1.3265	2.5545	2.5545
B2	1.3265		2.6529	1.2281	3.8810
B3	1.3265	2.6529		3.8810	1.2281
O4	2.5545	1.2281	3.8810		5.1091
O5	2.5545	3.8810	1.2281	5.1091

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	177.014		O1	B3	O5	177.014
B2	O1	B3	132.933

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: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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