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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	-275.167300
Energy at 298.15K
HF Energy	-274.236019
Nuclear repulsion energy	117.241165

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	2078	1973	30.92	67.85	0.12	0.22
2	A₁	737	700	10.13	11.81	0.09	0.16
3	A₁	514	488	79.15	0.47	0.16	0.28
4	A₁	80	76	10.18	1.40	0.62	0.76
5	A₂	468	444	0.00	2.90	0.75	0.86
6	B₁	477	453	98.55	0.14	0.75	0.86
7	B₂	2101	1994	1116.83	2.51	0.75	0.86
8	B₂	1247	1184	104.76	0.58	0.75	0.86
9	B₂	456	433	9.24	2.28	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.486
B2	1.252	0.056
B3	-1.252	0.056
O4	2.421	-0.278
O5	-2.421	-0.278

	O1	B2	B3	O4	O5
O1		1.3243	1.3243	2.5386	2.5386
B2	1.3243		2.5050	1.2152	3.6884
B3	1.3243	2.5050		3.6884	1.2152
O4	2.5386	1.2152	3.6884		4.8414
O5	2.5386	3.6884	1.2152	4.8414

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

using model chemistry: MP2=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	-275.166208
Energy at 298.15K
HF Energy	-274.234896
Nuclear repulsion energy	116.737217

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	2086	1981	0.00	87.38	0.14	0.24
2	Σ_g	675	641	0.00	12.42	0.13	0.23
3	Σ_u	2135	2027	1479.83	0.00	0.00	0.00
4	Σ_u	1317	1250	103.40	0.00	0.00	0.00
5	Π_g	470	446	0.00	3.24	0.75	0.86
5	Π_g	470	446	0.00	3.24	0.75	0.86
6	Π_u	446	423	106.86	0.00	0.75	0.86
6	Π_u	446	423	106.86	0.00	0.75	0.86
7	Π_u	79i	75i	4.12	0.00	0.00	0.00
7	Π_u	79i	75i	4.12	0.00	0.00	0.00

	O1	B2	B3	O4	O5
O1		1.3097	1.3097	2.5260	2.5260
B2	1.3097		2.6195	1.2162	3.8357
B3	1.3097	2.6195		3.8357	1.2162
O4	2.5260	1.2162	3.8357		5.0519
O5	2.5260	3.8357	1.2162	5.0519

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	177.028		O1	B3	O5	177.028
B2	O1	B3	142.092

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=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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