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	hartrees
Energy at 0K	-51.859862
Energy at 298.15K	-51.862823
HF Energy	-51.625615
Nuclear repulsion energy	24.887260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2869	2724	0.04
2	A₁	2169	2059	11.44
3	A₁	1359	1291	2.25
4	A₁	1115	1058	1.62
5	A₁	741	703	2.86
6	A₂	1393	1323	0.00
7	A₂	709	673	0.00
8	B₁	2172	2063	36.31
9	B₁	808	767	2.79
10	B₂	2829	2687	33.82
11	B₂	1433	1361	216.58
12	B₂	572	543	25.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.732	-0.115
B2	0.000	-0.732	-0.115
H3	0.894	0.000	0.560
H4	-0.894	0.000	0.560
H5	0.000	1.895	0.015
H6	0.000	-1.895	0.015

	B1	B2	H3	H4	H5	H6
B1		1.4647	1.3382	1.3382	1.1703	2.6310
B2	1.4647		1.3382	1.3382	2.6310	1.1703
H3	1.3382	1.3382		1.7881	2.1655	2.1655
H4	1.3382	1.3382	1.7881		2.1655	2.1655
H5	1.1703	2.6310	2.1655	2.1655		3.7910
H6	2.6310	1.1703	2.1655	2.1655	3.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.820	B1	B2	H4	56.820
B1	B2	H6	173.647	B1	H3	B2	66.361
B1	H4	B2	66.361	B2	B1	H3	56.820
B2	B1	H4	56.820	B2	B1	H5	173.647
H3	B1	H4	83.843	H3	B1	H5	119.218
H3	B2	H4	83.843	H3	B2	H6	119.218
H4	B1	H5	119.218	H4	B2	H6	119.218

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

using model chemistry: MP2/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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