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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	-275.546738
Energy at 298.15K
HF Energy	-275.546738
Nuclear repulsion energy	117.810523

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	2138	2046	49.29	46.19	0.13	0.23
2	A₁	750	718	11.49	9.14	0.08	0.14
3	A₁	522	500	102.34	0.35	0.57	0.73
4	A₁	80	77	11.50	2.03	0.71	0.83
5	A₂	469	448	0.00	3.96	0.75	0.86
6	B₁	496	475	131.59	0.23	0.75	0.86
7	B₂	2135	2043	1354.90	2.37	0.75	0.86
8	B₂	1270	1216	86.54	0.37	0.75	0.86
9	B₂	460	440	12.62	2.78	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.489
B2	1.253	0.065
B3	-1.253	0.065
O4	2.405	-0.285
O5	-2.405	-0.285

	O1	B2	B3	O4	O5
O1		1.3230	1.3230	2.5266	2.5266
B2	1.3230		2.5061	1.2040	3.6747
B3	1.3230	2.5061		3.6747	1.2040
O4	2.5266	1.2040	3.6747		4.8098
O5	2.5266	3.6747	1.2040	4.8098

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

using model chemistry: B1B95/TZVP

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	-275.545731
Energy at 298.15K
HF Energy	-275.545731
Nuclear repulsion energy	117.192595

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	2139	2047	0.00	66.01	0.15	0.26
2	Σ_g	682	652	0.00	8.90	0.14	0.24
3	Σ_u	2162	2068	1709.16	0.00	0.00	0.00
4	Σ_u	1340	1282	78.56	0.00	0.00	0.00
5	Π_g	467	447	0.00	4.42	0.75	0.86
5	Π_g	467	447	0.00	4.42	0.75	0.86
6	Π_u	477	457	146.47	0.00	0.00	0.00
6	Π_u	477	457	146.47	0.00	0.00	0.00
7	Π_u	61i	59i	6.00	0.00	0.00	0.00
7	Π_u	61i	59i	6.00	0.00	0.00	0.00

	O1	B2	B3	O4	O5
O1		1.3107	1.3107	2.5158	2.5158
B2	1.3107		2.6214	1.2051	3.8265
B3	1.3107	2.6214		3.8265	1.2051
O4	2.5158	1.2051	3.8265		5.0316
O5	2.5158	3.8265	1.2051	5.0316

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	178.206		O1	B3	O5	178.206
B2	O1	B3	142.576

Number	Element	Mulliken
1	O	-0.357
2	B	0.595
3	B	0.595
4	O	-0.416
5	O	-0.416

	x	y	z	Total
	0.000	0.000	1.151	1.151
CHELPG
AIM
ESP

<r²>	130.841
(<r²>)^1/2	11.439

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

using model chemistry: B1B95/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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