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	hartrees
Energy at 0K	-51.954127
Energy at 298.15K
HF Energy	-51.954127
Nuclear repulsion energy	24.713235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2764	2764	0.04
2	A₁	2073	2073	12.38
3	A₁	1328	1328	2.75
4	A₁	1077	1077	0.80
5	A₁	703	703	5.49
6	A₂	1258	1258	0.00
7	A₂	668	668	0.00
8	B₁	2076	2076	31.17
9	B₁	767	767	1.00
10	B₂	2726	2726	28.12
11	B₂	1315	1315	156.14
12	B₂	535	535	23.13

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.734	-0.118
B2	0.000	-0.734	-0.118
H3	0.902	0.000	0.575
H4	-0.902	0.000	0.575
H5	0.000	1.907	0.014
H6	0.000	-1.907	0.014

	B1	B2	H3	H4	H5	H6
B1		1.4678	1.3539	1.3539	1.1809	2.6447
B2	1.4678		1.3539	1.3539	2.6447	1.1809
H3	1.3539	1.3539		1.8041	2.1834	2.1834
H4	1.3539	1.3539	1.8041		2.1834	2.1834
H5	1.1809	2.6447	2.1834	2.1834		3.8149
H6	2.6447	1.1809	2.1834	2.1834	3.8149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.176	B1	B2	H4	57.176
B1	B2	H6	173.580	B1	H3	B2	65.649
B1	H4	B2	65.649	B2	B1	H3	57.176
B2	B1	H4	57.176	B2	B1	H5	173.580
H3	B1	H4	83.554	H3	B1	H5	118.777
H3	B2	H4	83.554	H3	B2	H6	118.777
H4	B1	H5	118.777	H4	B2	H6	118.777

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

using model chemistry: PBEPBEultrafine/aug-cc-pCVTZ

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	-0.273
2	B	-0.273
3	H	0.248
4	H	0.248
5	H	0.024
6	H	0.024

	x	y	z	Total
	0.000	0.000	0.845	0.845
CHELPG
AIM
ESP

<r²>	24.465
(<r²>)^1/2	4.946