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	hartrees
Energy at 0K	-51.932406
Energy at 298.15K	-51.935244
HF Energy	-51.932406
Nuclear repulsion energy	24.625405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2788	2749	0.07
2	A₁	2079	2050	18.57
3	A₁	1343	1324	2.11
4	A₁	1101	1086	1.42
5	A₁	711	701	0.97
6	A₂	1251	1234	0.00
7	A₂	655	646	0.00
8	B₁	2093	2064	59.60
9	B₁	781	771	2.04
10	B₂	2750	2712	29.53
11	B₂	1308	1290	156.08
12	B₂	508	501	27.25

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	2.6537
B2	1.4745		1.3583	1.3583	2.6537	1.1847
H3	1.3583	1.3583		1.8059	2.1839	2.1839
H4	1.3583	1.3583	1.8059		2.1839	2.1839
H5	1.1847	2.6537	2.1839	2.1839		3.8243
H6	2.6537	1.1847	2.1839	2.1839	3.8243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.129	B1	B2	H4	57.129
B1	B2	H6	172.646	B1	H3	B2	65.742
B1	H4	B2	65.742	B2	B1	H3	57.129
B2	B1	H4	57.129	B2	B1	H5	172.646
H3	B1	H4	83.325	H3	B1	H5	118.202
H3	B2	H4	83.325	H3	B2	H6	118.202
H4	B1	H5	118.202	H4	B2	H6	118.202

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

using model chemistry: PBEPBEultrafine/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