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	hartrees
Energy at 0K	-52.010128
Energy at 298.15K	-52.012998
HF Energy	-52.010128
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2852	2705	0.22
2	A₁	2126	2016	33.81
3	A₁	1383	1312	3.40
4	A₁	1176	1115	5.33
5	A₁	737	699	1.57
6	A₂	1265	1200	0.00
7	A₂	625	593	0.00
8	B₁	2142	2031	87.21
9	B₁	791	751	2.09
10	B₂	2812	2667	47.87
11	B₂	1354	1284	212.91
12	B₂	545	517	45.54

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.729	-0.114
B2	0.000	-0.729	-0.114
H3	0.901	0.000	0.564
H4	-0.901	0.000	0.564
H5	0.000	1.901	0.006
H6	0.000	-1.901	0.006

	B1	B2	H3	H4	H5	H6
B1		1.4570	1.3422	1.3422	1.1789	2.6325
B2	1.4570		1.3422	1.3422	2.6325	1.1789
H3	1.3422	1.3422		1.8010	2.1764	2.1764
H4	1.3422	1.3422	1.8010		2.1764	2.1764
H5	1.1789	2.6325	2.1764	2.1764		3.8026
H6	2.6325	1.1789	2.1764	2.1764	3.8026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.127	B1	B2	H4	57.127
B1	B2	H6	174.142	B1	H3	B2	65.747
B1	H4	B2	65.747	B2	B1	H3	57.127
B2	B1	H4	57.127	B2	B1	H5	174.142
H3	B1	H4	84.279	H3	B1	H5	119.235
H3	B2	H4	84.279	H3	B2	H6	119.235
H4	B1	H5	119.235	H4	B2	H6	119.235

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

using model chemistry: wB97X-D/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	-0.157
2	B	-0.157
3	H	0.090
4	H	0.090
5	H	0.067
6	H	0.067

	x	y	z	Total
	0.000	0.000	1.039	1.039
CHELPG
AIM
ESP

<r²>	24.076
(<r²>)^1/2	4.907