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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	-274.068546
Energy at 298.15K
HF Energy	-274.068546
Nuclear repulsion energy	117.229840

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	2127	2093	14.44	53.74	0.19	0.32
2	A₁	710	699	3.36	9.11	0.13	0.23
3	A₁	461	453	83.16	0.38	0.20	0.33
4	A₁	40	39	6.45	1.44	0.57	0.73
5	A₂	445	438	0.00	2.09	0.75	0.86
6	B₁	449	442	87.86	0.04	0.75	0.86
7	B₂	2171	2136	1195.08	0.87	0.75	0.86
8	B₂	1305	1284	58.96	0.30	0.75	0.86
9	B₂	441	434	3.86	1.90	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.322
B2	1.281	0.035
B3	-1.281	0.035
O4	2.474	-0.183
O5	-2.474	-0.183

	O1	B2	B3	O4	O5
O1		1.3123	1.3123	2.5253	2.5253
B2	1.3123		2.5615	1.2135	3.7615
B3	1.3123	2.5615		3.7615	1.2135
O4	2.5253	1.2135	3.7615		4.9489
O5	2.5253	3.7615	1.2135	4.9489

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

using model chemistry: SVWN/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	-274.068476
Energy at 298.15K
HF Energy	-274.068476
Nuclear repulsion energy	116.995975

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	2130	2096	0.00	66.88	0.20	0.34
2	Σ_g	683	672	0.00	10.27	0.16	0.28
3	Σ_u	2189	2153	1323.64	0.00	0.00	0.00
4	Σ_u	1336	1314	53.52	0.00	0.00	0.00
5	Π_g	446	439	0.00	2.16	0.75	0.86
5	Π_g	446	439	0.00	2.16	0.75	0.86
6	Π_u	442	435	89.97	0.00	0.00	0.00
6	Π_u	442	435	89.97	0.00	0.00	0.00
7	Π_u	25i	25i	5.48	0.00	0.00	0.00
7	Π_u	25i	25i	5.48	0.00	0.00	0.00

	O1	B2	B3	O4	O5
O1		1.3063	1.3063	2.5204	2.5204
B2	1.3063		2.6127	1.2141	3.8267
B3	1.3063	2.6127		3.8267	1.2141
O4	2.5204	1.2141	3.8267		5.0408
O5	2.5204	3.8267	1.2141	5.0408

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	177.758		O1	B3	O5	177.758
B2	O1	B3	154.801

Number	Element	Mulliken
1	O	-0.166
2	B	0.357
3	B	0.357
4	O	-0.275
5	O	-0.275

	x	y	z	Total
	0.000	0.000	0.621	0.621
CHELPG
AIM
ESP

<r²>	134.349
(<r²>)^1/2	11.591

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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