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	hartrees
Energy at 0K	-51.954979
Energy at 298.15K	-51.957880
HF Energy	-51.954979
Nuclear repulsion energy	24.753328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2819	2702	0.03
2	A₁	2107	2020	20.38
3	A₁	1368	1312	2.95
4	A₁	1159	1111	3.29
5	A₁	728	698	3.14
6	A₂	1249	1197	0.00
7	A₂	661	634	0.00
8	B₁	2116	2028	49.46
9	B₁	790	757	2.01
10	B₂	2777	2661	37.74
11	B₂	1319	1264	195.64
12	B₂	560	537	37.79

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.120
B2	0.000	-0.731	-0.120
H3	0.900	0.000	0.586
H4	-0.900	0.000	0.586
H5	0.000	1.901	0.011
H6	0.000	-1.901	0.011

	B1	B2	H3	H4	H5	H6
B1		1.4618	1.3576	1.3576	1.1772	2.6349
B2	1.4618		1.3576	1.3576	2.6349	1.1772
H3	1.3576	1.3576		1.8009	2.1804	2.1804
H4	1.3576	1.3576	1.8009		2.1804	2.1804
H5	1.1772	2.6349	2.1804	2.1804		3.8015
H6	2.6349	1.1772	2.1804	2.1804	3.8015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.428	B1	B2	H4	57.428
B1	B2	H6	173.609	B1	H3	B2	65.144
B1	H4	B2	65.144	B2	B1	H3	57.428
B2	B1	H4	57.428	B2	B1	H5	173.609
H3	B1	H4	83.095	H3	B1	H5	118.499
H3	B2	H4	83.095	H3	B2	H6	118.499
H4	B1	H5	118.499	H4	B2	H6	118.499

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

using model chemistry: PBE1PBE/6-311G*

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	-0.266
2	B	-0.266
3	H	0.221
4	H	0.221
5	H	0.045
6	H	0.045

	x	y	z	Total
	0.000	0.000	1.011	1.011
CHELPG
AIM
ESP

<r²>	24.361
(<r²>)^1/2	4.936