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	hartrees
Energy at 0K	-51.968571
Energy at 298.15K	-51.971504
HF Energy	-51.968571
Nuclear repulsion energy	24.846259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2827	2718	0.06
2	A₁	2126	2044	14.37
3	A₁	1364	1311	3.18
4	A₁	1110	1068	1.14
5	A₁	730	702	5.16
6	A₂	1300	1250	0.00
7	A₂	687	660	0.00
8	B₁	2132	2050	36.45
9	B₁	791	761	1.25
10	B₂	2787	2680	31.24
11	B₂	1367	1315	186.26
12	B₂	572	550	27.92

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.730	-0.116
B2	0.000	-0.730	-0.116
H3	0.898	0.000	0.573
H4	-0.898	0.000	0.573
H5	0.000	1.898	0.006
H6	0.000	-1.898	0.006

	B1	B2	H3	H4	H5	H6
B1		1.4593	1.3468	1.3468	1.1749	2.6307
B2	1.4593		1.3468	1.3468	2.6307	1.1749
H3	1.3468	1.3468		1.7970	2.1755	2.1755
H4	1.3468	1.3468	1.7970		2.1755	2.1755
H5	1.1749	2.6307	2.1755	2.1755		3.7966
H6	2.6307	1.1749	2.1755	2.1755	3.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.196	B1	B2	H4	57.196
B1	B2	H6	174.078	B1	H3	B2	65.608
B1	H4	B2	65.608	B2	B1	H3	57.196
B2	B1	H4	57.196	B2	B1	H5	174.078
H3	B1	H4	83.692	H3	B1	H5	119.086
H3	B2	H4	83.692	H3	B2	H6	119.086
H4	B1	H5	119.086	H4	B2	H6	119.086

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	B	-0.171
2	B	-0.171
3	H	0.170
4	H	0.170
5	H	0.000
6	H	0.000

	x	y	z	Total
	0.000	0.000	0.851	0.851
CHELPG
AIM
ESP

<r²>	24.225
(<r²>)^1/2	4.922