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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	-275.494373
Energy at 298.15K
HF Energy	-275.494373
Nuclear repulsion energy	116.408084

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	2059	2043	28.46	40.72	0.17	0.29
2	A₁	714	708	6.83	9.72	0.11	0.20
3	A₁	481	478	69.75	0.51	0.16	0.27
4	A₁	73	72	7.77	2.10	0.60	0.75
5	A₂	440	436	0.00	2.11	0.75	0.86
6	B₁	446	443	81.82	0.10	0.75	0.86
7	B₂	2080	2064	1053.09	1.79	0.75	0.86
8	B₂	1229	1220	73.25	0.58	0.75	0.86
9	B₂	433	430	7.31	1.61	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.473
B2	1.266	0.054
B3	-1.266	0.054
O4	2.445	-0.270
O5	-2.445	-0.270

	O1	B2	B3	O4	O5
O1		1.3335	1.3335	2.5550	2.5550
B2	1.3335		2.5319	1.2224	3.7247
B3	1.3335	2.5319		3.7247	1.2224
O4	2.5550	1.2224	3.7247		4.8894
O5	2.5550	3.7247	1.2224	4.8894

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

using model chemistry: BLYP/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	-275.493674
Energy at 298.15K
HF Energy	-275.493674
Nuclear repulsion energy	115.924097

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	2065	2049	0.00	62.90	0.20	0.33
2	Σ_g	661	656	0.00	11.20	0.17	0.29
3	Σ_u	2115	2099	1318.93	0.00	0.00	0.00
4	Σ_u	1296	1286	63.10	0.00	0.00	0.00
5	Π_g	443	439	0.00	2.32	0.75	0.86
5	Π_g	443	439	0.00	2.32	0.75	0.86
6	Π_u	425	422	87.18	0.00	0.00	0.00
6	Π_u	425	422	87.18	0.00	0.00	0.00
7	Π_u	59i	58i	4.15	0.00	0.00	0.00
7	Π_u	59i	58i	4.15	0.00	0.00	0.00

	O1	B2	B3	O4	O5
O1		1.3200	1.3200	2.5436	2.5436
B2	1.3200		2.6401	1.2236	3.8637
B3	1.3200	2.6401		3.8637	1.2236
O4	2.5436	1.2236	3.8637		5.0872
O5	2.5436	3.8637	1.2236	5.0872

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	177.041		O1	B3	O5	177.041
B2	O1	B3	143.375

Number	Element	Mulliken
1	O	-0.231
2	B	0.410
3	B	0.410
4	O	-0.295
5	O	-0.295

	x	y	z	Total
	0.000	0.000	0.911	0.911
CHELPG
AIM
ESP

<r²>	133.252
(<r²>)^1/2	11.543

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

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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