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	hartrees
Energy at 0K	-51.818876
Energy at 298.15K	-51.821608
HF Energy	-51.601668
Nuclear repulsion energy	24.793471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2853	2853
2	A₁	2173	2173
3	A₁	1382	1382
4	A₁	1169	1169
5	A₁	709	709
6	A₂	1355	1355
7	A₂	565	565
8	B₁	2175	2175
9	B₁	790	790
10	B₂	2813	2813
11	B₂	1417	1417
12	B₂	421	421

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.732	-0.117
B2	0.000	-0.732	-0.117
H3	0.908	0.000	0.551
H4	-0.908	0.000	0.551
H5	0.000	1.904	0.034
H6	0.000	-1.904	0.034

	B1	B2	H3	H4	H5	H6
B1		1.4648	1.3445	1.3445	1.1809	2.6404
B2	1.4648		1.3445	1.3445	2.6404	1.1809
H3	1.3445	1.3445		1.8166	2.1719	2.1719
H4	1.3445	1.3445	1.8166		2.1719	2.1719
H5	1.1809	2.6404	2.1719	2.1719		3.8074
H6	2.6404	1.1809	2.1719	2.1719	3.8074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.994	B1	B2	H4	56.994
B1	B2	H6	172.681	B1	H3	B2	66.011
B1	H4	B2	66.011	B2	B1	H3	56.994
B2	B1	H4	56.994	B2	B1	H5	172.681
H3	B1	H4	84.997	H3	B1	H5	118.489
H3	B2	H4	84.997	H3	B2	H6	118.489
H4	B1	H5	118.489	H4	B2	H6	118.489

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

using model chemistry: QCISD(TQ)=FULL/6-31G*

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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