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	hartrees
Energy at 0K	-51.849157
Energy at 298.15K	-51.851981
HF Energy	-51.608740
Nuclear repulsion energy	24.392559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2802	2740
2	A₁	2079	2033
3	A₁	1321	1292
4	A₁	1101	1077
5	A₁	712	697
6	A₂	1287	1259
7	A₂	625	611
8	B₁	2078	2032
9	B₁	789	771
10	B₂	2762	2700
11	B₂	1358	1327
12	B₂	482	471

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		1.4980	1.3672	1.3672	1.1872	2.6807
B2	1.4980		1.3672	1.3672	2.6807	1.1872
H3	1.3672	1.3672		1.8188	2.2032	2.2032
H4	1.3672	1.3672	1.8188		2.2032	2.2032
H5	1.1872	2.6807	2.2032	2.2032		3.8564
H6	2.6807	1.1872	2.2032	2.2032	3.8564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.782	B1	B2	H4	56.782
B1	B2	H6	173.334	B1	H3	B2	66.437
B1	H4	B2	66.437	B2	B1	H3	56.782
B2	B1	H4	56.782	B2	B1	H5	173.334
H3	B1	H4	83.387	H3	B1	H5	119.027
H3	B2	H4	83.387	H3	B2	H6	119.027
H4	B1	H5	119.027	H4	B2	H6	119.027

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

using model chemistry: QCISD(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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