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	hartrees
Energy at 0K	-52.050223
Energy at 298.15K	-52.053087
HF Energy	-52.050223
Nuclear repulsion energy	24.571772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2837	2744	0.16
2	A₁	2084	2016	24.20
3	A₁	1348	1304	3.22
4	A₁	1122	1086	3.68
5	A₁	737	713	5.02
6	A₂	1254	1213	0.00
7	A₂	625	605	0.00
8	B₁	2086	2018	57.04
9	B₁	801	775	0.91
10	B₂	2796	2705	37.92
11	B₂	1327	1283	194.04
12	B₂	515	498	35.24

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.740	-0.118
B2	0.000	-0.740	-0.118
H3	0.904	0.000	0.588
H4	-0.904	0.000	0.588
H5	0.000	1.913	0.005
H6	0.000	-1.913	0.005

	B1	B2	H3	H4	H5	H6
B1		1.4792	1.3651	1.3651	1.1795	2.6551
B2	1.4792		1.3651	1.3651	2.6551	1.1795
H3	1.3651	1.3651		1.8089	2.1945	2.1945
H4	1.3651	1.3651	1.8089		2.1945	2.1945
H5	1.1795	2.6551	2.1945	2.1945		3.8252
H6	2.6551	1.1795	2.1945	2.1945	3.8252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.196	B1	B2	H4	57.196
B1	B2	H6	174.000	B1	H3	B2	65.609
B1	H4	B2	65.609	B2	B1	H3	57.196
B2	B1	H4	57.196	B2	B1	H5	174.000
H3	B1	H4	82.990	H3	B1	H5	118.995
H3	B2	H4	82.990	H3	B2	H6	118.995
H4	B1	H5	118.995	H4	B2	H6	118.995

All results from a given calculation for HBHHBH (Diborane(4) C2V)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	B	-0.904
2	B	-0.904
3	H	0.505
4	H	0.505
5	H	0.399
6	H	0.399

	x	y	z	Total
	0.000	0.000	0.796	0.796
CHELPG
AIM
ESP

<r²>	24.577
(<r²>)^1/2	4.958