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	hartrees
Energy at 0K	-51.920599
Energy at 298.15K	-51.923306
HF Energy	-51.920599
Nuclear repulsion energy	24.615018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2876	2749	0.01
2	A₁	2063	1972	27.92
3	A₁	1369	1308	4.39
4	A₁	1136	1085	6.91
5	A₁	718	686	2.27
6	A₂	1199	1146	0.00
7	A₂	562	538	0.00
8	B₁	2058	1968	76.47
9	B₁	804	768	0.52
10	B₂	2833	2708	33.18
11	B₂	1245	1190	183.77
12	B₂	408	390	81.31

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.736	-0.115
B2	0.000	-0.736	-0.115
H3	0.921	0.000	0.582
H4	-0.921	0.000	0.582
H5	0.000	1.906	-0.006
H6	0.000	-1.906	-0.006

	B1	B2	H3	H4	H5	H6
B1		1.4712	1.3694	1.3694	1.1753	2.6437
B2	1.4712		1.3694	1.3694	2.6437	1.1753
H3	1.3694	1.3694		1.8423	2.1968	2.1968
H4	1.3694	1.3694	1.8423		2.1968	2.1968
H5	1.1753	2.6437	2.1968	2.1968		3.8116
H6	2.6437	1.1753	2.1968	2.1968	3.8116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.508	B1	B2	H4	57.508
B1	B2	H6	174.665	B1	H3	B2	64.984
B1	H4	B2	64.984	B2	B1	H3	57.508
B2	B1	H4	57.508	B2	B1	H5	174.665
H3	B1	H4	84.551	H3	B1	H5	119.180
H3	B2	H4	84.551	H3	B2	H6	119.180
H4	B1	H5	119.180	H4	B2	H6	119.180

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

using model chemistry: PBE1PBE/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	-0.117
2	B	-0.117
3	H	0.040
4	H	0.040
5	H	0.077
6	H	0.077

	x	y	z	Total
	0.000	0.000	1.103	1.103
CHELPG
AIM
ESP

<r²>	24.406
(<r²>)^1/2	4.940