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	hartrees
Energy at 0K	-51.288232
Energy at 298.15K	-51.290690
HF Energy	-51.288232
Nuclear repulsion energy	24.965084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	2855	0.25
2	A₁	2375	2095	4.30
3	A₁	1549	1366	9.26
4	A₁	1407	1241	2.42
5	A₁	835	736	6.88
6	A₂	1232	1087	0.00
7	A₂	362	319	0.00
8	B₁	2402	2119	16.71
9	B₁	888	783	18.16
10	B₂	3180	2805	19.54
11	B₂	1289	1137	154.23
12	B₂	392	346	147.40

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.718	-0.116
B2	0.000	-0.718	-0.116
H3	0.901	0.000	0.622
H4	-0.901	0.000	0.622
H5	0.000	1.874	-0.043
H6	0.000	-1.874	-0.043

	B1	B2	H3	H4	H5	H6
B1		1.4360	1.3681	1.3681	1.1578	2.5925
B2	1.4360		1.3681	1.3681	2.5925	1.1578
H3	1.3681	1.3681		1.8021	2.1828	2.1828
H4	1.3681	1.3681	1.8021		2.1828	2.1828
H5	1.1578	2.5925	2.1828	2.1828		3.7470
H6	2.5925	1.1578	2.1828	2.1828	3.7470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	58.342	B1	B2	H4	58.342
B1	B2	H6	176.420	B1	H3	B2	63.316
B1	H4	B2	63.316	B2	B1	H3	58.342
B2	B1	H4	58.342	B2	B1	H5	176.420
H3	B1	H4	82.394	H3	B1	H5	119.351
H3	B2	H4	82.394	H3	B2	H6	119.351
H4	B1	H5	119.351	H4	B2	H6	119.351

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

using model chemistry: PBE1PBE/STO-3G

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	-0.032
2	B	-0.032
3	H	0.035
4	H	0.035
5	H	-0.004
6	H	-0.004

	x	y	z	Total
	0.000	0.000	1.182	1.182
CHELPG
AIM
ESP

<r²>	23.065
(<r²>)^1/2	4.803