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	hartrees
Energy at 0K	-51.854248
Energy at 298.15K	-51.857083
HF Energy	-51.608834
Nuclear repulsion energy	24.427283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2810	2726
2	A₁	2087	2024
3	A₁	1323	1283
4	A₁	1102	1069
5	A₁	715	694
6	A₂	1294	1255
7	A₂	632	613
8	B₁	2087	2025
9	B₁	793	769
10	B₂	2768	2685
11	B₂	1362	1321
12	B₂	486	472

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.748	-0.118
B2	0.000	-0.748	-0.118
H3	0.908	0.000	0.573
H4	-0.908	0.000	0.573
H5	0.000	1.926	0.019
H6	0.000	-1.926	0.019

	B1	B2	H3	H4	H5	H6
B1		1.4958	1.3647	1.3647	1.1863	2.6777
B2	1.4958		1.3647	1.3647	2.6777	1.1863
H3	1.3647	1.3647		1.8163	2.2007	2.2007
H4	1.3647	1.3647	1.8163		2.2007	2.2007
H5	1.1863	2.6777	2.2007	2.2007		3.8527
H6	2.6777	1.1863	2.2007	2.2007	3.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.766	B1	B2	H4	56.766
B1	B2	H6	173.376	B1	H3	B2	66.467
B1	H4	B2	66.467	B2	B1	H3	56.766
B2	B1	H4	56.766	B2	B1	H5	173.376
H3	B1	H4	83.438	H3	B1	H5	119.074
H3	B2	H4	83.438	H3	B2	H6	119.074
H4	B1	H5	119.074	H4	B2	H6	119.074

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

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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