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	hartrees
Energy at 0K	-51.951332
Energy at 298.15K	-51.954206
HF Energy	-51.885337
Nuclear repulsion energy	24.535269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2848	2730	0.10
2	A₁	2096	2009	23.01
3	A₁	1365	1308	2.33
4	A₁	1126	1079	3.81
5	A₁	734	703	2.73
6	A₂	1251	1199	0.00
7	A₂	635	609	0.00
8	B₁	2111	2024	58.62
9	B₁	801	768	1.67
10	B₂	2805	2689	33.48
11	B₂	1333	1278	200.52
12	B₂	527	505	42.60

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.740	-0.117
B2	0.000	-0.740	-0.117
H3	0.907	0.000	0.587
H4	-0.907	0.000	0.587
H5	0.000	1.917	-0.002
H6	0.000	-1.917	-0.002

	B1	B2	H3	H4	H5	H6
B1		1.4808	1.3666	1.3666	1.1822	2.6599
B2	1.4808		1.3666	1.3666	2.6599	1.1822
H3	1.3666	1.3666		1.8147	2.2011	2.2011
H4	1.3666	1.3666	1.8147		2.2011	2.2011
H5	1.1822	2.6599	2.2011	2.2011		3.8340
H6	2.6599	1.1822	2.2011	2.2011	3.8340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.195	B1	B2	H4	57.195
B1	B2	H6	174.394	B1	H3	B2	65.611
B1	H4	B2	65.611	B2	B1	H3	57.195
B2	B1	H4	57.195	B2	B1	H5	174.394
H3	B1	H4	83.204	H3	B1	H5	119.265
H3	B2	H4	83.204	H3	B2	H6	119.265
H4	B1	H5	119.265	H4	B2	H6	119.265

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

using model chemistry: B2PLYP=FULL/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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