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	hartrees
Energy at 0K	-51.435504
Energy at 298.15K	-51.437949
HF Energy	-51.292449
Nuclear repulsion energy	24.569790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2878	2709	0.55
2	A₁	2019	1901	25.21
3	A₁	1367	1286	4.64
4	A₁	1156	1088	18.84
5	A₁	704	662	1.02
6	A₂	1227	1155	0.00
7	A₂	442	416	0.00
8	B₁	1984	1868	86.13
9	B₁	798	751	1.14
10	B₂	2832	2665	36.54
11	B₂	1291	1215	195.50
12	B₂	254	239	79.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.739	-0.114
B2	0.000	-0.739	-0.114
H3	0.925	0.000	0.571
H4	-0.925	0.000	0.571
H5	0.000	1.911	-0.003
H6	0.000	-1.911	-0.003

	B1	B2	H3	H4	H5	H6
B1		1.4772	1.3678	1.3678	1.1775	2.6518
B2	1.4772		1.3678	1.3678	2.6518	1.1775
H3	1.3678	1.3678		1.8509	2.1994	2.1994
H4	1.3678	1.3678	1.8509		2.1994	2.1994
H5	1.1775	2.6518	2.1994	2.1994		3.8218
H6	2.6518	1.1775	2.1994	2.1994	3.8218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.317	B1	B2	H4	57.317
B1	B2	H6	174.602	B1	H3	B2	65.367
B1	H4	B2	65.367	B2	B1	H3	57.317
B2	B1	H4	57.317	B2	B1	H5	174.602
H3	B1	H4	85.155	H3	B1	H5	119.374
H3	B2	H4	85.155	H3	B2	H6	119.374
H4	B1	H5	119.374	H4	B2	H6	119.374

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

using model chemistry: CISD/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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