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	hartrees
Energy at 0K	-52.059398
Energy at 298.15K	-52.062291
HF Energy	-52.059398
Nuclear repulsion energy	24.756506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2834	2834	0.04
2	A₁	2091	2091	24.09
3	A₁	1349	1349	3.18
4	A₁	1133	1133	5.70
5	A₁	744	744	3.66
6	A₂	1267	1267	0.00
7	A₂	643	643	0.00
8	B₁	2088	2088	62.06
9	B₁	806	806	1.65
10	B₂	2795	2795	37.19
11	B₂	1337	1337	191.68
12	B₂	537	537	39.10

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.733	-0.118
B2	0.000	-0.733	-0.118
H3	0.900	0.000	0.582
H4	-0.900	0.000	0.582
H5	0.000	1.899	0.006
H6	0.000	-1.899	0.006

	B1	B2	H3	H4	H5	H6
B1		1.4667	1.3551	1.3551	1.1724	2.6354
B2	1.4667		1.3551	1.3551	2.6354	1.1724
H3	1.3551	1.3551		1.7999	2.1790	2.1790
H4	1.3551	1.3551	1.7999		2.1790	2.1790
H5	1.1724	2.6354	2.1790	2.1790		3.7984
H6	2.6354	1.1724	2.1790	2.1790	3.7984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.238	B1	B2	H4	57.238
B1	B2	H6	173.946	B1	H3	B2	65.525
B1	H4	B2	65.525	B2	B1	H3	57.238
B2	B1	H4	57.238	B2	B1	H5	173.946
H3	B1	H4	83.227	H3	B1	H5	118.930
H3	B2	H4	83.227	H3	B2	H6	118.930
H4	B1	H5	118.930	H4	B2	H6	118.930

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

using model chemistry: TPSSh/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	-0.105
2	B	-0.105
3	H	0.108
4	H	0.108
5	H	-0.003
6	H	-0.003

	x	y	z	Total
	0.000	0.000	0.985	0.985
CHELPG
AIM
ESP

<r²>	24.290
(<r²>)^1/2	4.928