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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	-275.519493
Energy at 298.15K
HF Energy	-275.519493
Nuclear repulsion energy	117.655893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2119	2037	40.82
2	A₁	745	717	9.58
3	A₁	529	508	88.12
4	A₁	89	86	11.89
5	A₂	472	454	0.00
6	B₁	491	472	108.91
7	B₂	2119	2038	1232.06
8	B₂	1259	1211	81.44
9	B₂	465	447	11.37

Atom	y (Å)	z (Å)
O1	0.000	0.492
B2	1.252	0.062
B3	-1.252	0.062
O4	2.408	-0.285
O5	-2.408	-0.285

	O1	B2	B3	O4	O5
O1		1.3239	1.3239	2.5302	2.5302
B2	1.3239		2.5039	1.2069	3.6763
B3	1.3239	2.5039		3.6763	1.2069
O4	2.5302	1.2069	3.6763		4.8161
O5	2.5302	3.6763	1.2069	4.8161

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

using model chemistry: B3PW91/cc-pVTZ

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	-275.518100
Energy at 298.15K
HF Energy	-275.518100
Nuclear repulsion energy	117.103070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2121	2040	0.00
2	Σ_g	679	653	0.00
3	Σ_u	2151	2068	1569.09
4	Σ_u	1332	1281	73.06
5	Π_g	474	456	0.00
5	Π_g	474	456	0.00
6	Π_u	460	443	117.29
6	Π_u	460	443	117.29
7	Π_u	85i	82i	5.32
7	Π_u	85i	82i	5.32

	O1	B2	B3	O4	O5
O1		1.3098	1.3098	2.5178	2.5178
B2	1.3098		2.6195	1.2081	3.8276
B3	1.3098	2.6195		3.8276	1.2081
O4	2.5178	1.2081	3.8276		5.0357
O5	2.5178	3.8276	1.2081	5.0357

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	B2	O4	177.698		O1	B3	O5	177.698
B2	O1	B3	142.046

Number	Element	Mulliken
1	O	0.006
2	B	0.248
3	B	0.248
4	O	-0.251
5	O	-0.251

	x	y	z	Total
	0.000	0.000	1.185	1.185
CHELPG
AIM
ESP

<r²>	130.928
(<r²>)^1/2	11.442

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

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