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	hartrees
Energy at 0K	-51.902472
Energy at 298.15K
HF Energy	-51.626218
Nuclear repulsion energy	24.782182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2821	2821
2	A₁	2119	2119
3	A₁	1343	1343
4	A₁	1106	1106
5	A₁	726	726
6	A₂	1331	1331
7	A₂	670	670
8	B₁	2116	2116
9	B₁	795	795
10	B₂	2783	2783
11	B₂	1394	1394
12	B₂	539	539

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.735	-0.116
B2	0.000	-0.735	-0.116
H3	0.899	0.000	0.565
H4	-0.899	0.000	0.565
H5	0.000	1.902	0.016
H6	0.000	-1.902	0.016

	B1	B2	H3	H4	H5	H6
B1		1.4693	1.3464	1.3464	1.1745	2.6396
B2	1.4693		1.3464	1.3464	2.6396	1.1745
H3	1.3464	1.3464		1.7979	2.1740	2.1740
H4	1.3464	1.3464	1.7979		2.1740	2.1740
H5	1.1745	2.6396	2.1740	2.1740		3.8033
H6	2.6396	1.1745	2.1740	2.1740	3.8033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.930	B1	B2	H4	56.930
B1	B2	H6	173.522	B1	H3	B2	66.140
B1	H4	B2	66.140	B2	B1	H3	56.930
B2	B1	H4	56.930	B2	B1	H5	173.522
H3	B1	H4	83.779	H3	B1	H5	119.016
H3	B2	H4	83.779	H3	B2	H6	119.016
H4	B1	H5	119.016	H4	B2	H6	119.016

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

using model chemistry: CCSD(T)/aug-cc-pCVTZ

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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