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	hartrees
Energy at 0K	-52.000433
Energy at 298.15K	-52.003380
HF Energy	-52.000433
Nuclear repulsion energy	24.686023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2870	2870	0.39
2	A₁	2150	2150	17.77
3	A₁	1359	1359	3.68
4	A₁	1088	1088	1.39
5	A₁	740	740	5.01
6	A₂	1342	1342	0.00
7	A₂	695	695	0.00
8	B₁	2156	2156	43.99
9	B₁	799	799	0.86
10	B₂	2830	2830	35.54
11	B₂	1395	1395	216.80
12	B₂	576	576	28.53

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.738	-0.116
B2	0.000	-0.738	-0.116
H3	0.900	0.000	0.570
H4	-0.900	0.000	0.570
H5	0.000	1.909	0.010
H6	0.000	-1.909	0.010

	B1	B2	H3	H4	H5	H6
B1		1.4764	1.3511	1.3511	1.1778	2.6503
B2	1.4764		1.3511	1.3511	2.6503	1.1778
H3	1.3511	1.3511		1.7990	2.1836	2.1836
H4	1.3511	1.3511	1.7990		2.1836	2.1836
H5	1.1778	2.6503	2.1836	2.1836		3.8183
H6	2.6503	1.1778	2.1836	2.1836	3.8183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.882	B1	B2	H4	56.882
B1	B2	H6	173.851	B1	H3	B2	66.235
B1	H4	B2	66.235	B2	B1	H3	56.882
B2	B1	H4	56.882	B2	B1	H5	173.851
H3	B1	H4	83.482	H3	B1	H5	119.261
H3	B2	H4	83.482	H3	B2	H6	119.261
H4	B1	H5	119.261	H4	B2	H6	119.261

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

using model chemistry: M06-2X/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	-0.973
2	B	-0.973
3	H	0.586
4	H	0.586
5	H	0.388
6	H	0.388

	x	y	z	Total
	0.000	0.000	0.837	0.837
CHELPG
AIM
ESP

<r²>	24.516
(<r²>)^1/2	4.951