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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	-274.953917
Energy at 298.15K
HF Energy	-274.230732
Nuclear repulsion energy	117.861424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2146	2035	75.22
2	A₁	792	751	18.07
3	A₁	559	530	83.76
4	A₁	105	99	13.37
5	A₂	476	451	0.00
6	B₁	508	481	131.99
7	B₂	2134	2023	1218.42
8	B₂	1239	1175	104.39
9	B₂	466	442	19.05

Atom	y (Å)	z (Å)
O1	0.000	0.611
B2	1.225	0.083
B3	-1.225	0.083
O4	2.348	-0.358
O5	-2.348	-0.358

	O1	B2	B3	O4	O5
O1		1.3343	1.3343	2.5401	2.5401
B2	1.3343		2.4504	1.2062	3.6003
B3	1.3343	2.4504		3.6003	1.2062
O4	2.5401	1.2062	3.6003		4.6961
O5	2.5401	3.6003	1.2062	4.6961

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

using model chemistry: CCD/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	-274.950745
Energy at 298.15K
HF Energy	-274.230306
Nuclear repulsion energy	116.819104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2150	2038	0.00
2	Σ_g	686	650	0.00
3	Σ_u	2166	2054	1796.06
4	Σ_u	1345	1275	108.62
5	Π_g	471	446	0.00
5	Π_g	471	446	0.00
6	Π_u	467	443	156.72
6	Π_u	467	443	156.72
7	Π_u	89i	84i	3.71
7	Π_u	89i	84i	3.71

	O1	B2	B3	O4	O5
O1		1.3159	1.3159	2.5238	2.5238
B2	1.3159		2.6318	1.2079	3.8397
B3	1.3159	2.6318		3.8397	1.2079
O4	2.5238	1.2079	3.8397		5.0476
O5	2.5238	3.8397	1.2079	5.0476

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	178.100		O1	B3	O5	178.100
B2	O1	B3	133.348

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	180.000		O1	B3	O5	180.000
B2	O1	B3	180.000

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

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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