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	hartrees
Energy at 0K	-51.620615
Energy at 298.15K
HF Energy	-51.576967
Nuclear repulsion energy	24.673285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2915	2915	0.19
2	A₁	2039	2039	24.59
3	A₁	1375	1375	4.03
4	A₁	1155	1155	15.84
5	A₁	725	725	1.27
6	A₂	1212	1212	0.00
7	A₂	553	553	0.00
8	B₁	2010	2010	84.62
9	B₁	826	826	1.15
10	B₂	2870	2870	29.98
11	B₂	1266	1266	181.64
12	B₂	373	373	86.21

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.735	-0.112
B2	0.000	-0.735	-0.112
H3	0.919	0.000	0.581
H4	-0.919	0.000	0.581
H5	0.000	1.901	-0.019
H6	0.000	-1.901	-0.019

	B1	B2	H3	H4	H5	H6
B1		1.4693	1.3655	1.3655	1.1705	2.6377
B2	1.4693		1.3655	1.3655	2.6377	1.1705
H3	1.3655	1.3655		1.8378	2.1955	2.1955
H4	1.3655	1.3655	1.8378		2.1955	2.1955
H5	1.1705	2.6377	2.1955	2.1955		3.8029
H6	2.6377	1.1705	2.1955	2.1955	3.8029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.452	B1	B2	H4	57.452
B1	B2	H6	175.448	B1	H3	B2	65.096
B1	H4	B2	65.096	B2	B1	H3	57.452
B2	B1	H4	57.452	B2	B1	H5	175.448
H3	B1	H4	84.587	H3	B1	H5	119.737
H3	B2	H4	84.587	H3	B2	H6	119.737
H4	B1	H5	119.737	H4	B2	H6	119.737

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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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