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	hartrees
Energy at 0K	-51.732329
Energy at 298.15K	-51.735042
HF Energy	-51.732329
Nuclear repulsion energy	24.650007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2899	2789	0.07
2	A₁	2009	1932	26.45
3	A₁	1380	1327	4.18
4	A₁	1145	1101	15.93
5	A₁	728	700	1.48
6	A₂	1175	1130	0.00
7	A₂	563	542	0.00
8	B₁	1984	1909	88.56
9	B₁	831	800	0.81
10	B₂	2853	2744	27.88
11	B₂	1220	1174	169.66
12	B₂	405	389	94.22

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.733	-0.113
B2	0.000	-0.733	-0.113
H3	0.919	0.000	0.593
H4	-0.919	0.000	0.593
H5	0.000	1.901	-0.028
H6	0.000	-1.901	-0.028

	B1	B2	H3	H4	H5	H6
B1		1.4664	1.3719	1.3719	1.1714	2.6360
B2	1.4664		1.3719	1.3719	2.6360	1.1714
H3	1.3719	1.3719		1.8388	2.2014	2.2014
H4	1.3719	1.3719	1.8388		2.2014	2.2014
H5	1.1714	2.6360	2.2014	2.2014		3.8029
H6	2.6360	1.1714	2.2014	2.2014	3.8029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.693	B1	B2	H4	57.693
B1	B2	H6	175.813	B1	H3	B2	64.615
B1	H4	B2	64.615	B2	B1	H3	57.693
B2	B1	H4	57.693	B2	B1	H5	175.813
H3	B1	H4	84.160	H3	B1	H5	119.698
H3	B2	H4	84.160	H3	B2	H6	119.698
H4	B1	H5	119.698	H4	B2	H6	119.698

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

using model chemistry: B3LYP/3-21G*

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	-0.095
2	B	-0.095
3	H	0.077
4	H	0.077
5	H	0.018
6	H	0.018

	x	y	z	Total
	0.000	0.000	1.155	1.155
CHELPG
AIM
ESP

<r²>	24.568
(<r²>)^1/2	4.957