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	hartrees
Energy at 0K	-51.926986
Energy at 298.15K	-51.929940
HF Energy	-51.626142
Nuclear repulsion energy	24.963056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2864	2724	0.06
2	A₁	2135	2031	17.23
3	A₁	1387	1319	3.22
4	A₁	1124	1069	2.10
5	A₁	743	706	3.86
6	A₂	1327	1262	0.00
7	A₂	684	651	0.00
8	B₁	2129	2025	46.66
9	B₁	833	792	1.99
10	B₂	2815	2677	38.82
11	B₂	1395	1327	207.06
12	B₂	568	540	27.99

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.728	-0.114
B2	0.000	-0.728	-0.114
H3	0.895	0.000	0.565
H4	-0.895	0.000	0.565
H5	0.000	1.890	0.002
H6	0.000	-1.890	0.002

	B1	B2	H3	H4	H5	H6
B1		1.4554	1.3384	1.3384	1.1677	2.6198
B2	1.4554		1.3384	1.3384	2.6198	1.1677
H3	1.3384	1.3384		1.7897	2.1653	2.1653
H4	1.3384	1.3384	1.7897		2.1653	2.1653
H5	1.1677	2.6198	2.1653	2.1653		3.7792
H6	2.6198	1.1677	2.1653	2.1653	3.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.064	B1	B2	H4	57.064
B1	B2	H6	174.309	B1	H3	B2	65.873
B1	H4	B2	65.873	B2	B1	H3	57.064
B2	B1	H4	57.064	B2	B1	H5	174.309
H3	B1	H4	83.921	H3	B1	H5	119.388
H3	B2	H4	83.921	H3	B2	H6	119.388
H4	B1	H5	119.388	H4	B2	H6	119.388

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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

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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