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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	-274.939932
Energy at 298.15K
HF Energy	-274.199664
Nuclear repulsion energy	117.556804

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	2083	1979	50.90	47.95	0.12	0.22
2	A₁	788	749	17.24	12.06	0.10	0.18
3	A₁	552	525	55.83	1.20	0.42	0.59
4	A₁	110	105	10.35	2.23	0.69	0.82
5	A₂	469	446	0.00	3.30	0.75	0.86
6	B₁	495	471	92.72	0.49	0.75	0.86
7	B₂	2086	1983	868.59	5.25	0.75	0.86
8	B₂	1184	1125	107.94	1.18	0.75	0.86
9	B₂	460	437	15.21	1.58	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.662
B2	1.210	0.089
B3	-1.210	0.089
O4	2.329	-0.387
O5	-2.329	-0.387

	O1	B2	B3	O4	O5
O1		1.3392	1.3392	2.5540	2.5540
B2	1.3392		2.4208	1.2153	3.5710
B3	1.3392	2.4208		3.5710	1.2153
O4	2.5540	1.2153	3.5710		4.6575
O5	2.5540	3.5710	1.2153	4.6575

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

using model chemistry: MP2/6-311G*

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	-274.934833
Energy at 298.15K
HF Energy	-274.198384
Nuclear repulsion energy	116.343653

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	2089	1985	0.00	76.56	0.16	0.28
2	Σ_g	667	634	0.00	11.47	0.16	0.27
3	Σ_u	2136	2030	1401.04	0.00	0.00	0.00
4	Σ_u	1304	1239	118.56	0.00	0.00	0.00
5	Π_g	471	447	0.00	4.17	0.75	0.86
5	Π_g	471	447	0.00	4.17	0.75	0.86
6	Π_u	444	422	112.00	0.00	0.00	0.00
6	Π_u	444	422	112.00	0.00	0.00	0.00
7	Π_u	125i	119i	1.51	0.00	0.00	0.00
7	Π_u	125i	119i	1.51	0.00	0.00	0.00

	O1	B2	B3	O4	O5
O1		1.3177	1.3177	2.5343	2.5343
B2	1.3177		2.6354	1.2166	3.8520
B3	1.3177	2.6354		3.8520	1.2166
O4	2.5343	1.2166	3.8520		5.0686
O5	2.5343	3.8520	1.2166	5.0686

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	177.710		O1	B3	O5	177.710
B2	O1	B3	129.328

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: MP2/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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