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	hartrees
Energy at 0K	-51.913299
Energy at 298.15K	-51.916222
HF Energy	-51.629319
Nuclear repulsion energy	24.838410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2828	2742
2	A₁	2132	2067
3	A₁	1346	1306
4	A₁	1113	1079
5	A₁	729	707
6	A₂	1343	1302
7	A₂	683	662
8	B₁	2128	2064
9	B₁	797	773
10	B₂	2790	2705
11	B₂	1406	1363
12	B₂	556	539

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.733	-0.116
B2	0.000	-0.733	-0.116
H3	0.897	0.000	0.564
H4	-0.897	0.000	0.564
H5	0.000	1.898	0.016
H6	0.000	-1.898	0.016

	B1	B2	H3	H4	H5	H6
B1		1.4655	1.3429	1.3429	1.1730	2.6344
B2	1.4655		1.3429	1.3429	2.6344	1.1730
H3	1.3429	1.3429		1.7939	2.1697	2.1697
H4	1.3429	1.3429	1.7939		2.1697	2.1697
H5	1.1730	2.6344	2.1697	2.1697		3.7966
H6	2.6344	1.1730	2.1697	2.1697	3.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.930	B1	B2	H4	56.930
B1	B2	H6	173.532	B1	H3	B2	66.139
B1	H4	B2	66.139	B2	B1	H3	56.930
B2	B1	H4	56.930	B2	B1	H5	173.532
H3	B1	H4	83.811	H3	B1	H5	119.024
H3	B2	H4	83.811	H3	B2	H6	119.024
H4	B1	H5	119.024	H4	B2	H6	119.024

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

using model chemistry: CCSD(T)/cc-pVQZ

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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