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	hartrees
Energy at 0K	-51.914306
Energy at 298.15K	-51.917225
HF Energy	-51.629398
Nuclear repulsion energy	24.833760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2827	2718
2	A₁	2130	2047
3	A₁	1346	1294
4	A₁	1112	1069
5	A₁	728	700
6	A₂	1341	1290
7	A₂	681	654
8	B₁	2126	2044
9	B₁	796	766
10	B₂	2788	2680
11	B₂	1405	1350
12	B₂	553	532

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.733	-0.116
B2	0.000	-0.733	-0.116
H3	0.897	0.000	0.564
H4	-0.897	0.000	0.564
H5	0.000	1.898	0.016
H6	0.000	-1.898	0.016

	B1	B2	H3	H4	H5	H6
B1		1.4658	1.3433	1.3433	1.1731	2.6347
B2	1.4658		1.3433	1.3433	2.6347	1.1731
H3	1.3433	1.3433		1.7943	2.1700	2.1700
H4	1.3433	1.3433	1.7943		2.1700	2.1700
H5	1.1731	2.6347	2.1700	2.1700		3.7970
H6	2.6347	1.1731	2.1700	2.1700	3.7970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.933	B1	B2	H4	56.933
B1	B2	H6	173.515	B1	H3	B2	66.133
B1	H4	B2	66.133	B2	B1	H3	56.933
B2	B1	H4	56.933	B2	B1	H5	173.515
H3	B1	H4	83.809	H3	B1	H5	119.009
H3	B2	H4	83.809	H3	B2	H6	119.009
H4	B1	H5	119.009	H4	B2	H6	119.009

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

using model chemistry: CCSD(T)/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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