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	hartrees
Energy at 0K	-51.294489
Energy at 298.15K	-51.296925
HF Energy	-51.294489
Nuclear repulsion energy	24.955848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	2856	0.25
2	A₁	2370	2093	4.69
3	A₁	1546	1365	9.31
4	A₁	1406	1242	2.63
5	A₁	834	736	6.99
6	A₂	1229	1086	0.00
7	A₂	348	307	0.00
8	B₁	2397	2117	17.79
9	B₁	888	784	18.34
10	B₂	3178	2807	18.74
11	B₂	1286	1136	154.33
12	B₂	385	340	148.54

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.718	-0.116
B2	0.000	-0.718	-0.116
H3	0.901	0.000	0.623
H4	-0.901	0.000	0.623
H5	0.000	1.874	-0.044
H6	0.000	-1.874	-0.044

	B1	B2	H3	H4	H5	H6
B1		1.4365	1.3689	1.3689	1.1579	2.5932
B2	1.4365		1.3689	1.3689	2.5932	1.1579
H3	1.3689	1.3689		1.8029	2.1836	2.1836
H4	1.3689	1.3689	1.8029		2.1836	2.1836
H5	1.1579	2.5932	2.1836	2.1836		3.7478
H6	2.5932	1.1579	2.1836	2.1836	3.7478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	58.350	B1	B2	H4	58.350
B1	B2	H6	176.433	B1	H3	B2	63.299
B1	H4	B2	63.299	B2	B1	H3	58.350
B2	B1	H4	58.350	B2	B1	H5	176.433
H3	B1	H4	82.376	H3	B1	H5	119.350
H3	B2	H4	82.376	H3	B2	H6	119.350
H4	B1	H5	119.350	H4	B2	H6	119.350

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.029
2	B	-0.029
3	H	0.034
4	H	0.034
5	H	-0.005
6	H	-0.005

	x	y	z	Total
	0.000	0.000	1.173	1.173
CHELPG
AIM
ESP

<r²>	23.079
(<r²>)^1/2	4.804