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	hartrees
Energy at 0K	-51.838768
Energy at 298.15K	-51.841601
HF Energy	-51.607373
Nuclear repulsion energy	24.359221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2825	2732
2	A₁	2101	2031
3	A₁	1334	1290
4	A₁	1116	1079
5	A₁	720	696
6	A₂	1296	1253
7	A₂	632	611
8	B₁	2110	2041
9	B₁	794	768
10	B₂	2783	2691
11	B₂	1361	1316
12	B₂	483	467

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.749	-0.119
B2	0.000	-0.749	-0.119
H3	0.911	0.000	0.579
H4	-0.911	0.000	0.579
H5	0.000	1.931	0.017
H6	0.000	-1.931	0.017

	B1	B2	H3	H4	H5	H6
B1		1.4986	1.3705	1.3705	1.1891	2.6833
B2	1.4986		1.3705	1.3705	2.6833	1.1891
H3	1.3705	1.3705		1.8217	2.2074	2.2074
H4	1.3705	1.3705	1.8217		2.2074	2.2074
H5	1.1891	2.6833	2.2074	2.2074		3.8612
H6	2.6833	1.1891	2.2074	2.2074	3.8612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.858	B1	B2	H4	56.858
B1	B2	H6	173.424	B1	H3	B2	66.283
B1	H4	B2	66.283	B2	B1	H3	56.858
B2	B1	H4	56.858	B2	B1	H5	173.424
H3	B1	H4	83.303	H3	B1	H5	118.998
H3	B2	H4	83.303	H3	B2	H6	118.998
H4	B1	H5	118.998	H4	B2	H6	118.998

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

using model chemistry: MP4/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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