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	hartrees
Energy at 0K	-51.375114
Energy at 298.15K	-51.377883
HF Energy	-51.375114
Nuclear repulsion energy	24.619314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2829	2783	0.00
2	A₁	2029	1995	9.94
3	A₁	1365	1343	2.51
4	A₁	1065	1047	1.78
5	A₁	679	668	2.71
6	A₂	1199	1179	0.00
7	A₂	699	687	0.00
8	B₁	2021	1988	41.41
9	B₁	789	776	0.42
10	B₂	2780	2735	10.40
11	B₂	1213	1193	128.63
12	B₂	426	419	60.41

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.733	-0.115
B2	0.000	-0.733	-0.115
H3	0.924	0.000	0.576
H4	-0.924	0.000	0.576
H5	0.000	1.912	-0.003
H6	0.000	-1.912	-0.003

	B1	B2	H3	H4	H5	H6
B1		1.4663	1.3672	1.3672	1.1837	2.6471
B2	1.4663		1.3672	1.3672	2.6471	1.1837
H3	1.3672	1.3672		1.8484	2.2010	2.2010
H4	1.3672	1.3672	1.8484		2.2010	2.2010
H5	1.1837	2.6471	2.2010	2.2010		3.8232
H6	2.6471	1.1837	2.2010	2.2010	3.8232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.570	B1	B2	H4	57.570
B1	B2	H6	174.596	B1	H3	B2	64.859
B1	H4	B2	64.859	B2	B1	H3	57.570
B2	B1	H4	57.570	B2	B1	H5	174.596
H3	B1	H4	85.062	H3	B1	H5	119.096
H3	B2	H4	85.062	H3	B2	H6	119.096
H4	B1	H5	119.096	H4	B2	H6	119.096

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

using model chemistry: LSDA/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	-0.179
2	B	-0.179
3	H	0.129
4	H	0.129
5	H	0.050
6	H	0.050

	x	y	z	Total
	0.000	0.000	1.370	1.370
CHELPG
AIM
ESP

<r²>	24.608
(<r²>)^1/2	4.961