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	hartrees
Energy at 0K	-51.925717
Energy at 298.15K	-51.928422
HF Energy	-51.925717
Nuclear repulsion energy	24.612569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2876	2751	0.01
2	A₁	2060	1971	28.68
3	A₁	1367	1308	4.46
4	A₁	1136	1087	7.33
5	A₁	719	688	2.18
6	A₂	1196	1144	0.00
7	A₂	559	535	0.00
8	B₁	2057	1967	78.58
9	B₁	805	770	0.56
10	B₂	2833	2710	34.31
11	B₂	1243	1189	183.68
12	B₂	407	390	81.82

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.736	-0.115
B2	0.000	-0.736	-0.115
H3	0.921	0.000	0.583
H4	-0.921	0.000	0.583
H5	0.000	1.906	-0.007
H6	0.000	-1.906	-0.007

	B1	B2	H3	H4	H5	H6
B1		1.4713	1.3698	1.3698	1.1750	2.6435
B2	1.4713		1.3698	1.3698	2.6435	1.1750
H3	1.3698	1.3698		1.8423	2.1970	2.1970
H4	1.3698	1.3698	1.8423		2.1970	2.1970
H5	1.1750	2.6435	2.1970	2.1970		3.8113
H6	2.6435	1.1750	2.1970	2.1970	3.8113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.518	B1	B2	H4	57.518
B1	B2	H6	174.693	B1	H3	B2	64.964
B1	H4	B2	64.964	B2	B1	H3	57.518
B2	B1	H4	57.518	B2	B1	H5	174.693
H3	B1	H4	84.512	H3	B1	H5	119.184
H3	B2	H4	84.512	H3	B2	H6	119.184
H4	B1	H5	119.184	H4	B2	H6	119.184

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

using model chemistry: HSEh1PBE/6-31G

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	-0.112
2	B	-0.112
3	H	0.038
4	H	0.038
5	H	0.074
6	H	0.074

	x	y	z	Total
	0.000	0.000	1.096	1.096
CHELPG
AIM
ESP

<r²>	24.407
(<r²>)^1/2	4.940