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	hartrees
Energy at 0K	-51.956862
Energy at 298.15K	-51.959812
HF Energy	-51.629421
Nuclear repulsion energy	24.975275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2855	2855	0.08
2	A₁	2169	2169	15.98
3	A₁	1366	1366	2.97
4	A₁	1129	1129	1.80
5	A₁	743	743	3.59
6	A₂	1363	1363	0.00
7	A₂	687	687	0.00
8	B₁	2168	2168	44.63
9	B₁	810	810	2.21
10	B₂	2814	2814	38.14
11	B₂	1438	1438	207.92
12	B₂	571	571	26.65

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.728	-0.113
B2	0.000	-0.728	-0.113
H3	0.895	0.000	0.560
H4	-0.895	0.000	0.560
H5	0.000	1.890	0.006
H6	0.000	-1.890	0.006

	B1	B2	H3	H4	H5	H6
B1		1.4556	1.3355	1.3355	1.1686	2.6208
B2	1.4556		1.3355	1.3355	2.6208	1.1686
H3	1.3355	1.3355		1.7897	2.1634	2.1634
H4	1.3355	1.3355	1.7897		2.1634	2.1634
H5	1.1686	2.6208	2.1634	2.1634		3.7805
H6	2.6208	1.1686	2.1634	2.1634	3.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.977	B1	B2	H4	56.977
B1	B2	H6	174.121	B1	H3	B2	66.045
B1	H4	B2	66.045	B2	B1	H3	56.977
B2	B1	H4	56.977	B2	B1	H5	174.121
H3	B1	H4	84.144	H3	B1	H5	119.372
H3	B2	H4	84.144	H3	B2	H6	119.372
H4	B1	H5	119.372	H4	B2	H6	119.372

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

using model chemistry: CCSD=FULL/cc-pVQZ

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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