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	hartrees
Energy at 0K	-51.971711
Energy at 298.15K	-51.974647
HF Energy	-51.629459
Nuclear repulsion energy	24.927037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2840	2720
2	A₁	2159	2068
3	A₁	1361	1304
4	A₁	1114	1068
5	A₁	732	701
6	A₂	1366	1309
7	A₂	693	664
8	B₁	2155	2065
9	B₁	808	774
10	B₂	2790	2673
11	B₂	1427	1367
12	B₂	555	532

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.730	-0.114
B2	0.000	-0.730	-0.114
H3	0.895	0.000	0.560
H4	-0.895	0.000	0.560
H5	0.000	1.893	0.010
H6	0.000	-1.893	0.010

	B1	B2	H3	H4	H5	H6
B1		1.4603	1.3370	1.3370	1.1698	2.6265
B2	1.4603		1.3370	1.3370	2.6265	1.1698
H3	1.3370	1.3370		1.7897	2.1651	2.1651
H4	1.3370	1.3370	1.7897		2.1651	2.1651
H5	1.1698	2.6265	2.1651	2.1651		3.7867
H6	2.6265	1.1698	2.1651	2.1651	3.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.899	B1	B2	H4	56.899
B1	B2	H6	173.913	B1	H3	B2	66.202
B1	H4	B2	66.202	B2	B1	H3	56.899
B2	B1	H4	56.899	B2	B1	H5	173.913
H3	B1	H4	84.029	H3	B1	H5	119.316
H3	B2	H4	84.029	H3	B2	H6	119.316
H4	B1	H5	119.316	H4	B2	H6	119.316

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

using model chemistry: CCSD(T)=FULL/aug-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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