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	hartrees
Energy at 0K	-52.015477
Energy at 298.15K	-52.018441
HF Energy	-52.015477
Nuclear repulsion energy	24.899182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2874	2720	0.02
2	A₁	2171	2054	18.80
3	A₁	1364	1291	2.08
4	A₁	1107	1047	0.06
5	A₁	739	699	3.83
6	A₂	1365	1291	0.00
7	A₂	714	676	0.00
8	B₁	2172	2056	43.12
9	B₁	808	765	1.88
10	B₂	2836	2683	36.46
11	B₂	1415	1339	210.67
12	B₂	582	550	30.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.731	-0.115
B2	0.000	-0.731	-0.115
H3	0.895	0.000	0.560
H4	-0.895	0.000	0.560
H5	0.000	1.895	0.015
H6	0.000	-1.895	0.015

	B1	B2	H3	H4	H5	H6
B1		1.4621	1.3385	1.3385	1.1712	2.6292
B2	1.4621		1.3385	1.3385	2.6292	1.1712
H3	1.3385	1.3385		1.7905	2.1654	2.1654
H4	1.3385	1.3385	1.7905		2.1654	2.1654
H5	1.1712	2.6292	2.1654	2.1654		3.7899
H6	2.6292	1.1712	2.1654	2.1654	3.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.894	B1	B2	H4	56.894
B1	B2	H6	173.611	B1	H3	B2	66.213
B1	H4	B2	66.213	B2	B1	H3	56.894
B2	B1	H4	56.894	B2	B1	H5	173.611
H3	B1	H4	83.959	H3	B1	H5	119.123
H3	B2	H4	83.959	H3	B2	H6	119.123
H4	B1	H5	119.123	H4	B2	H6	119.123

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

using model chemistry: M06-2X/TZVP

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	-0.108
2	B	-0.108
3	H	0.088
4	H	0.088
5	H	0.020
6	H	0.020

	x	y	z	Total
	0.000	0.000	1.030	1.030
CHELPG
AIM
ESP

<r²>	24.216
(<r²>)^1/2	4.921