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	hartrees
Energy at 0K	-51.951996
Energy at 298.15K	-51.954894
HF Energy	-51.951996
Nuclear repulsion energy	24.606592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2832	2723	0.13
2	A₁	2103	2022	17.76
3	A₁	1365	1313	2.99
4	A₁	1105	1062	1.59
5	A₁	725	697	5.39
6	A₂	1266	1218	0.00
7	A₂	661	635	0.00
8	B₁	2119	2038	40.20
9	B₁	787	757	0.86
10	B₂	2790	2683	30.59
11	B₂	1335	1284	190.96
12	B₂	549	528	31.54

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.737	-0.118
B2	0.000	-0.737	-0.118
H3	0.905	0.000	0.585
H4	-0.905	0.000	0.585
H5	0.000	1.914	0.004
H6	0.000	-1.914	0.004

	B1	B2	H3	H4	H5	H6
B1		1.4744	1.3621	1.3621	1.1826	2.6536
B2	1.4744		1.3621	1.3621	2.6536	1.1826
H3	1.3621	1.3621		1.8092	2.1948	2.1948
H4	1.3621	1.3621	1.8092		2.1948	2.1948
H5	1.1826	2.6536	2.1948	2.1948		3.8271
H6	2.6536	1.1826	2.1948	2.1948	3.8271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.232	B1	B2	H4	57.232
B1	B2	H6	174.083	B1	H3	B2	65.536
B1	H4	B2	65.536	B2	B1	H3	57.232
B2	B1	H4	57.232	B2	B1	H5	174.083
H3	B1	H4	83.233	H3	B1	H5	119.025
H3	B2	H4	83.233	H3	B2	H6	119.025
H4	B1	H5	119.025	H4	B2	H6	119.025

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

using model chemistry: PBE1PBE/aug-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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Number	Element	Mulliken
1	B	-0.965
2	B	-0.965
3	H	0.521
4	H	0.521
5	H	0.444
6	H	0.444

	x	y	z	Total
	0.000	0.000	0.832	0.832
CHELPG
AIM
ESP

<r²>	24.569
(<r²>)^1/2	4.957