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	hartrees
Energy at 0K	-51.848995
Energy at 298.15K	-51.851821
HF Energy	-51.608757
Nuclear repulsion energy	24.395464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2803	2698
2	A₁	2080	2002
3	A₁	1323	1273
4	A₁	1101	1060
5	A₁	713	686
6	A₂	1289	1240
7	A₂	626	603
8	B₁	2079	2001
9	B₁	789	760
10	B₂	2762	2659
11	B₂	1359	1308
12	B₂	483	465

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.749	-0.119
B2	0.000	-0.749	-0.119
H3	0.909	0.000	0.575
H4	-0.909	0.000	0.575
H5	0.000	1.928	0.019
H6	0.000	-1.928	0.019

	B1	B2	H3	H4	H5	H6
B1		1.4977	1.3671	1.3671	1.1872	2.6804
B2	1.4977		1.3671	1.3671	2.6804	1.1872
H3	1.3671	1.3671		1.8189	2.2031	2.2031
H4	1.3671	1.3671	1.8189		2.2031	2.2031
H5	1.1872	2.6804	2.2031	2.2031		3.8561
H6	2.6804	1.1872	2.2031	2.2031	3.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.787	B1	B2	H4	56.787
B1	B2	H6	173.355	B1	H3	B2	66.427
B1	H4	B2	66.427	B2	B1	H3	56.787
B2	B1	H4	56.787	B2	B1	H5	173.355
H3	B1	H4	83.397	H3	B1	H5	119.036
H3	B2	H4	83.397	H3	B2	H6	119.036
H4	B1	H5	119.036	H4	B2	H6	119.036

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

using model chemistry: CCSD(T)/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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