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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	-275.307261
Energy at 298.15K
HF Energy	-275.072924
Nuclear repulsion energy	117.279740

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	2112	2112	37.93	42.76	0.15	0.27
2	A₁	747	747	10.96	9.84	0.11	0.21
3	A₁	519	519	83.90	0.53	0.26	0.41
4	A₁	82	82	9.04	1.85	0.64	0.78
5	A₂	459	459	0.00	2.94	0.75	0.86
6	B₁	481	481	104.48	0.19	0.75	0.86
7	B₂	2132	2132	1077.70	2.78	0.75	0.86
8	B₂	1251	1251	88.96	0.85	0.75	0.86
9	B₂	451	451	11.00	1.99	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.521
B2	1.247	0.067
B3	-1.247	0.067
O4	2.404	-0.302
O5	-2.404	-0.302

	O1	B2	B3	O4	O5
O1		1.3274	1.3274	2.5414	2.5414
B2	1.3274		2.4950	1.2145	3.6706
B3	1.3274	2.4950		3.6706	1.2145
O4	2.5414	1.2145	3.6706		4.8090
O5	2.5414	3.6706	1.2145	4.8090

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

using model chemistry: B2PLYP=FULL/6-31G**

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	-275.306117
Energy at 298.15K
HF Energy	-275.072222
Nuclear repulsion energy	116.632416

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	2120	2120	0.00	62.77	0.18	0.31
2	Σ_g	679	679	0.00	10.63	0.17	0.29
3	Σ_u	2170	2170	1436.59	0.00	0.00	0.00
4	Σ_u	1329	1329	84.57	0.00	0.00	0.00
5	Π_g	465	465	0.00	3.46	0.75	0.86
5	Π_g	465	465	0.00	3.46	0.75	0.86
6	Π_u	457	457	112.62	0.00	0.00	0.00
6	Π_u	457	457	112.62	0.00	0.00	0.00
7	Π_u	68i	68i	4.34	0.00	0.00	0.00
7	Π_u	68i	68i	4.34	0.00	0.00	0.00

	O1	B2	B3	O4	O5
O1		1.3126	1.3126	2.5281	2.5281
B2	1.3126		2.6251	1.2156	3.8407
B3	1.3126	2.6251		3.8407	1.2156
O4	2.5281	1.2156	3.8407		5.0563
O5	2.5281	3.8407	1.2156	5.0563

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	177.706		O1	B3	O5	177.706
B2	O1	B3	140.021

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/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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