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	hartrees
Energy at 0K	-52.070184
Energy at 298.15K	-52.073096
HF Energy	-52.070184
Nuclear repulsion energy	24.837629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2833	2833	0.06
2	A₁	2114	2114	19.27
3	A₁	1349	1349	3.37
4	A₁	1129	1129	2.65
5	A₁	743	743	4.64
6	A₂	1293	1293	0.00
7	A₂	661	661	0.00
8	B₁	2108	2108	50.58
9	B₁	805	805	1.40
10	B₂	2795	2795	37.58
11	B₂	1365	1365	189.73
12	B₂	548	548	30.38

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.116
B2	0.000	-0.731	-0.116
H3	0.897	0.000	0.574
H4	-0.897	0.000	0.574
H5	0.000	1.896	0.007
H6	0.000	-1.896	0.007

	B1	B2	H3	H4	H5	H6
B1		1.4624	1.3477	1.3477	1.1712	2.6301
B2	1.4624		1.3477	1.3477	2.6301	1.1712
H3	1.3477	1.3477		1.7945	2.1730	2.1730
H4	1.3477	1.3477	1.7945		2.1730	2.1730
H5	1.1712	2.6301	2.1730	2.1730		3.7920
H6	2.6301	1.1712	2.1730	2.1730	3.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.143	B1	B2	H4	57.143
B1	B2	H6	173.979	B1	H3	B2	65.715
B1	H4	B2	65.715	B2	B1	H3	57.143
B2	B1	H4	57.143	B2	B1	H5	173.979
H3	B1	H4	83.479	H3	B1	H5	119.067
H3	B2	H4	83.479	H3	B2	H6	119.067
H4	B1	H5	119.067	H4	B2	H6	119.067

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

using model chemistry: TPSSh/aug-cc-pVQZ

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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Number	Element	Mulliken
1	B	0.430
2	B	0.430
3	H	-0.003
4	H	-0.003
5	H	-0.427
6	H	-0.427

	x	y	z	Total
	0.000	0.000	0.819	0.819
CHELPG
AIM
ESP

<r²>	24.200
(<r²>)^1/2	4.919