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	hartrees
Energy at 0K	-51.890887
Energy at 298.15K	-51.893808
HF Energy	-51.626092
Nuclear repulsion energy	24.817750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2837	2730	0.07
2	A₁	2125	2045	19.00
3	A₁	1358	1307	3.21
4	A₁	1122	1079	2.62
5	A₁	737	709	3.79
6	A₂	1321	1271	0.00
7	A₂	667	642	0.00
8	B₁	2123	2043	50.11
9	B₁	804	774	1.97
10	B₂	2797	2692	39.80
11	B₂	1397	1345	208.35
12	B₂	551	530	28.10

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.733	-0.115
B2	0.000	-0.733	-0.115
H3	0.899	0.000	0.567
H4	-0.899	0.000	0.567
H5	0.000	1.900	0.007
H6	0.000	-1.900	0.007

	B1	B2	H3	H4	H5	H6
B1		1.4657	1.3456	1.3456	1.1730	2.6352
B2	1.4657		1.3456	1.3456	2.6352	1.1730
H3	1.3456	1.3456		1.7980	2.1749	2.1749
H4	1.3456	1.3456	1.7980		2.1749	2.1749
H5	1.1730	2.6352	2.1749	2.1749		3.7990
H6	2.6352	1.1730	2.1749	2.1749	3.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.002	B1	B2	H4	57.002
B1	B2	H6	174.030	B1	H3	B2	65.996
B1	H4	B2	65.996	B2	B1	H3	57.002
B2	B1	H4	57.002	B2	B1	H5	174.030
H3	B1	H4	83.839	H3	B1	H5	119.269
H3	B2	H4	83.839	H3	B2	H6	119.269
H4	B1	H5	119.269	H4	B2	H6	119.269

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

using model chemistry: QCISD/aug-cc-pVTZ

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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