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	hartrees
Energy at 0K	-51.885431
Energy at 298.15K	-51.888380
HF Energy	-51.625732
Nuclear repulsion energy	24.860911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2859	2701	0.06
2	A₁	2147	2028	14.55
3	A₁	1367	1291	2.66
4	A₁	1124	1062	2.37
5	A₁	743	702	3.01
6	A₂	1353	1278	0.00
7	A₂	691	653	0.00
8	B₁	2147	2028	44.28
9	B₁	809	764	2.17
10	B₂	2818	2663	36.99
11	B₂	1415	1337	215.55
12	B₂	566	534	27.94

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.732	-0.115
B2	0.000	-0.732	-0.115
H3	0.897	0.000	0.565
H4	-0.897	0.000	0.565
H5	0.000	1.896	0.011
H6	0.000	-1.896	0.011

	B1	B2	H3	H4	H5	H6
B1		1.4638	1.3426	1.3426	1.1710	2.6310
B2	1.4638		1.3426	1.3426	2.6310	1.1710
H3	1.3426	1.3426		1.7932	2.1694	2.1694
H4	1.3426	1.3426	1.7932		2.1694	2.1694
H5	1.1710	2.6310	2.1694	2.1694		3.7922
H6	2.6310	1.1710	2.1694	2.1694	3.7922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.966	B1	B2	H4	56.966
B1	B2	H6	173.809	B1	H3	B2	66.068
B1	H4	B2	66.068	B2	B1	H3	56.966
B2	B1	H4	56.966	B2	B1	H5	173.809
H3	B1	H4	83.796	H3	B1	H5	119.163
H3	B2	H4	83.796	H3	B2	H6	119.163
H4	B1	H5	119.163	H4	B2	H6	119.163

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

using model chemistry: MP3/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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