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	hartrees
Energy at 0K	-51.932404
Energy at 298.15K	-51.935242
HF Energy	-51.932404
Nuclear repulsion energy	24.625437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2787	2748	0.07
2	A₁	2080	2051	18.57
3	A₁	1343	1324	2.10
4	A₁	1101	1086	1.42
5	A₁	711	701	0.97
6	A₂	1252	1234	0.00
7	A₂	656	647	0.00
8	B₁	2094	2065	59.59
9	B₁	782	771	2.04
10	B₂	2749	2711	29.52
11	B₂	1308	1291	156.22
12	B₂	507	500	27.16

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.737	-0.121
B2	0.000	-0.737	-0.121
H3	0.903	0.000	0.576
H4	-0.903	0.000	0.576
H5	0.000	1.912	0.030
H6	0.000	-1.912	0.030

	B1	B2	H3	H4	H5	H6
B1		1.4745	1.3583	1.3583	1.1847	2.6538
B2	1.4745		1.3583	1.3583	2.6538	1.1847
H3	1.3583	1.3583		1.8058	2.1839	2.1839
H4	1.3583	1.3583	1.8058		2.1839	2.1839
H5	1.1847	2.6538	2.1839	2.1839		3.8243
H6	2.6538	1.1847	2.1839	2.1839	3.8243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.128	B1	B2	H4	57.128
B1	B2	H6	172.643	B1	H3	B2	65.745
B1	H4	B2	65.745	B2	B1	H3	57.128
B2	B1	H4	57.128	B2	B1	H5	172.643
H3	B1	H4	83.322	H3	B1	H5	118.201
H3	B2	H4	83.322	H3	B2	H6	118.201
H4	B1	H5	118.201	H4	B2	H6	118.201

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

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

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	-0.109
2	B	-0.109
3	H	0.078
4	H	0.078
5	H	0.031
6	H	0.031

	x	y	z	Total
	0.000	0.000	1.092	1.092
CHELPG
AIM
ESP

<r²>	24.214
(<r²>)^1/2	4.921