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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	-275.646866
Energy at 298.15K
HF Energy	-275.646866
Nuclear repulsion energy	117.358036

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	2087	2087	39.41	51.29	0.12	0.22
2	A₁	733	733	8.81	10.17	0.07	0.13
3	A₁	521	521	82.91	0.65	0.14	0.25
4	A₁	88	88	11.82	1.72	0.60	0.75
5	A₂	466	466	0.00	2.27	0.75	0.86
6	B₁	481	481	101.73	0.14	0.75	0.86
7	B₂	2087	2087	1219.25	1.92	0.75	0.86
8	B₂	1240	1240	81.87	0.38	0.75	0.86
9	B₂	458	458	11.05	1.72	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.493
B2	1.255	0.061
B3	-1.255	0.061
O4	2.415	-0.284
O5	-2.415	-0.284

	O1	B2	B3	O4	O5
O1		1.3270	1.3270	2.5367	2.5367
B2	1.3270		2.5091	1.2102	3.6852
B3	1.3270	2.5091		3.6852	1.2102
O4	2.5367	1.2102	3.6852		4.8290
O5	2.5367	3.6852	1.2102	4.8290

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

using model chemistry: TPSSh/Def2TZVPP

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	-275.645504
Energy at 298.15K
HF Energy	-275.645504
Nuclear repulsion energy	116.823641

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	2090	2090	0.00	75.77	0.14	0.25
2	Σ_g	671	671	0.00	10.73	0.12	0.21
3	Σ_u	2119	2119	1562.74	0.00	0.00	0.00
4	Σ_u	1313	1313	71.46	0.00	0.00	0.00
5	Π_g	469	469	0.00	2.57	0.75	0.86
5	Π_g	469	469	0.00	2.57	0.75	0.86
6	Π_u	450	450	111.04	0.00	0.00	0.00
6	Π_u	450	450	111.04	0.00	0.00	0.00
7	Π_u	84i	84i	5.33	0.00	0.00	0.00
7	Π_u	84i	84i	5.33	0.00	0.00	0.00

	O1	B2	B3	O4	O5
O1		1.3123	1.3123	2.5239	2.5239
B2	1.3123		2.6247	1.2115	3.8362
B3	1.3123	2.6247		3.8362	1.2115
O4	2.5239	1.2115	3.8362		5.0478
O5	2.5239	3.8362	1.2115	5.0478

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	177.541		O1	B3	O5	177.541
B2	O1	B3	141.947

Number	Element	Mulliken
1	O	-0.220
2	B	0.293
3	B	0.293
4	O	-0.183
5	O	-0.183

	x	y	z	Total
	0.000	0.000	1.183	1.183
CHELPG
AIM
ESP

<r²>	131.591
(<r²>)^1/2	11.471

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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