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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	-275.366949
Energy at 298.15K
HF Energy	-275.366949
Nuclear repulsion energy	116.636607

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	2066	2066	35.03	37.90	0.16	0.27
2	A₁	724	724	8.64	9.78	0.10	0.19
3	A₁	494	494	74.44	0.50	0.17	0.29
4	A₁	77	77	8.68	2.10	0.62	0.77
5	A₂	443	443	0.00	2.29	0.75	0.86
6	B₁	455	455	90.89	0.14	0.75	0.86
7	B₂	2081	2081	1058.94	2.09	0.75	0.86
8	B₂	1221	1221	74.94	0.64	0.75	0.86
9	B₂	435	435	9.35	1.62	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.509
B2	1.257	0.061
B3	-1.257	0.061
O4	2.425	-0.293
O5	-2.425	-0.293

	O1	B2	B3	O4	O5
O1		1.3342	1.3342	2.5538	2.5538
B2	1.3342		2.5131	1.2204	3.6982
B3	1.3342	2.5131		3.6982	1.2204
O4	2.5538	1.2204	3.6982		4.8493
O5	2.5538	3.6982	1.2204	4.8493

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

using model chemistry: B97D3/6-31G**

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	-275.365981
Energy at 298.15K
HF Energy	-275.365981
Nuclear repulsion energy	116.047800

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	2072	2072	0.00	61.65	0.19	0.32
2	Σ_g	661	661	0.00	10.77	0.16	0.28
3	Σ_u	2118	2118	1361.86	0.00	0.00	0.00
4	Σ_u	1296	1296	65.47	0.00	0.00	0.00
5	Π_g	447	447	0.00	2.57	0.75	0.86
5	Π_g	447	447	0.00	2.57	0.75	0.86
6	Π_u	431	431	97.76	0.00	0.00	0.00
6	Π_u	431	431	97.76	0.00	0.00	0.00
7	Π_u	64i	64i	4.25	0.00	0.00	0.00
7	Π_u	64i	64i	4.25	0.00	0.00	0.00

	O1	B2	B3	O4	O5
O1		1.3192	1.3192	2.5409	2.5409
B2	1.3192		2.6383	1.2217	3.8600
B3	1.3192	2.6383		3.8600	1.2217
O4	2.5409	1.2217	3.8600		5.0817
O5	2.5409	3.8600	1.2217	5.0817

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	177.199		O1	B3	O5	177.199
B2	O1	B3	140.719

Number	Element	Mulliken
1	O	-0.277
2	B	0.448
3	B	0.448
4	O	-0.309
5	O	-0.309

	x	y	z	Total
	0.000	0.000	1.032	1.032
CHELPG
AIM
ESP

<r²>	131.951
(<r²>)^1/2	11.487

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

using model chemistry: B97D3/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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