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	hartrees
Energy at 0K	-52.041288
Energy at 298.15K	-52.044155
HF Energy	-52.041288
Nuclear repulsion energy	24.627002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2832	2748	0.20
2	A₁	2062	2001	21.73
3	A₁	1362	1322	3.34
4	A₁	1112	1079	2.59
5	A₁	730	708	5.03
6	A₂	1221	1184	0.00
7	A₂	623	605	0.00
8	B₁	2073	2011	50.09
9	B₁	795	772	0.94
10	B₂	2789	2707	33.00
11	B₂	1311	1272	192.02
12	B₂	533	517	39.84

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.736	-0.116
B2	0.000	-0.736	-0.116
H3	0.907	0.000	0.587
H4	-0.907	0.000	0.587
H5	0.000	1.910	-0.008
H6	0.000	-1.910	-0.008

	B1	B2	H3	H4	H5	H6
B1		1.4728	1.3635	1.3635	1.1784	2.6485
B2	1.4728		1.3635	1.3635	2.6485	1.1784
H3	1.3635	1.3635		1.8146	2.1966	2.1966
H4	1.3635	1.3635	1.8146		2.1966	2.1966
H5	1.1784	2.6485	2.1966	2.1966		3.8197
H6	2.6485	1.1784	2.1966	2.1966	3.8197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.311	B1	B2	H4	57.311
B1	B2	H6	174.770	B1	H3	B2	65.377
B1	H4	B2	65.377	B2	B1	H3	57.311
B2	B1	H4	57.311	B2	B1	H5	174.770
H3	B1	H4	83.430	H3	B1	H5	119.397
H3	B2	H4	83.430	H3	B2	H6	119.397
H4	B1	H5	119.397	H4	B2	H6	119.397

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

using model chemistry: B3LYP/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	-1.242
2	B	-1.242
3	H	0.636
4	H	0.636
5	H	0.606
6	H	0.606

	x	y	z	Total
	0.000	0.000	0.775	0.775
CHELPG
AIM
ESP

<r²>	24.642
(<r²>)^1/2	4.964