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	hartrees
Energy at 0K	-51.945449
Energy at 298.15K	-51.948353
HF Energy	-51.945449
Nuclear repulsion energy	24.771234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2862	2728	0.18
2	A₁	2151	2050	22.57
3	A₁	1386	1321	3.11
4	A₁	1171	1116	2.77
5	A₁	732	698	0.76
6	A₂	1286	1226	0.00
7	A₂	670	639	0.00
8	B₁	2159	2057	69.24
9	B₁	802	764	2.37
10	B₂	2823	2690	38.16
11	B₂	1358	1294	194.79
12	B₂	543	517	35.85

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.119
B2	0.000	-0.731	-0.119
H3	0.901	0.000	0.574
H4	-0.901	0.000	0.574
H5	0.000	1.903	0.021
H6	0.000	-1.903	0.021

	B1	B2	H3	H4	H5	H6
B1		1.4627	1.3519	1.3519	1.1796	2.6376
B2	1.4627		1.3519	1.3519	2.6376	1.1796
H3	1.3519	1.3519		1.8021	2.1765	2.1765
H4	1.3519	1.3519	1.8021		2.1765	2.1765
H5	1.1796	2.6376	2.1765	2.1765		3.8051
H6	2.6376	1.1796	2.1765	2.1765	3.8051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.249	B1	B2	H4	57.249
B1	B2	H6	173.167	B1	H3	B2	65.502
B1	H4	B2	65.502	B2	B1	H3	57.249
B2	B1	H4	57.249	B2	B1	H5	173.167
H3	B1	H4	83.601	H3	B1	H5	118.432
H3	B2	H4	83.601	H3	B2	H6	118.432
H4	B1	H5	118.432	H4	B2	H6	118.432

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	-0.171
2	B	-0.171
3	H	0.105
4	H	0.105
5	H	0.065
6	H	0.065

	x	y	z	Total
	0.000	0.000	1.068	1.068
CHELPG
AIM
ESP

<r²>	24.066
(<r²>)^1/2	4.906