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	hartrees
Energy at 0K	-51.609655
Energy at 298.15K	-51.612562
HF Energy	-51.609655
Nuclear repulsion energy	24.625841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2915	2654	0.33
2	A₁	2117	1928	44.42
3	A₁	1409	1283	5.96
4	A₁	1202	1095	8.69
5	A₁	793	722	5.86
6	A₂	1260	1147	0.00
7	A₂	545	496	0.00
8	B₁	2128	1938	100.22
9	B₁	847	771	0.99
10	B₂	2876	2619	63.99
11	B₂	1386	1262	288.84
12	B₂	576	524	73.34

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.736	-0.113
B2	0.000	-0.736	-0.113
H3	0.909	0.000	0.594
H4	-0.909	0.000	0.594
H5	0.000	1.908	-0.029
H6	0.000	-1.908	-0.029

	B1	B2	H3	H4	H5	H6
B1		1.4713	1.3670	1.3670	1.1756	2.6452
B2	1.4713		1.3670	1.3670	2.6452	1.1756
H3	1.3670	1.3670		1.8189	2.2040	2.2040
H4	1.3670	1.3670	1.8189		2.2040	2.2040
H5	1.1756	2.6452	2.2040	2.2040		3.8164
H6	2.6452	1.1756	2.2040	2.2040	3.8164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.443	B1	B2	H4	57.443
B1	B2	H6	175.917	B1	H3	B2	65.114
B1	H4	B2	65.114	B2	B1	H3	57.443
B2	B1	H4	57.443	B2	B1	H5	175.917
H3	B1	H4	83.408	H3	B1	H5	119.995
H3	B2	H4	83.408	H3	B2	H6	119.995
H4	B1	H5	119.995	H4	B2	H6	119.995

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.501
2	B	-0.501
3	H	0.246
4	H	0.246
5	H	0.255
6	H	0.255

	x	y	z	Total
	0.000	0.000	0.721	0.721
CHELPG
AIM
ESP

<r²>	24.685
(<r²>)^1/2	4.968