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	hartrees
Energy at 0K	-51.945389
Energy at 298.15K	-51.948243
HF Energy	-51.945389
Nuclear repulsion energy	24.663189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2770	2745	0.01
2	A₁	2056	2038	15.76
3	A₁	1331	1319	2.28
4	A₁	1084	1074	2.04
5	A₁	706	699	4.10
6	A₂	1239	1227	0.00
7	A₂	658	652	0.00
8	B₁	2063	2044	39.93
9	B₁	771	764	1.40
10	B₂	2730	2705	27.17
11	B₂	1295	1284	157.87
12	B₂	529	524	29.77

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.735	-0.119
B2	0.000	-0.735	-0.119
H3	0.904	0.000	0.581
H4	-0.904	0.000	0.581
H5	0.000	1.909	0.013
H6	0.000	-1.909	0.013

	B1	B2	H3	H4	H5	H6
B1		1.4702	1.3592	1.3592	1.1813	2.6473
B2	1.4702		1.3592	1.3592	2.6473	1.1813
H3	1.3592	1.3592		1.8076	2.1870	2.1870
H4	1.3592	1.3592	1.8076		2.1870	2.1870
H5	1.1813	2.6473	2.1870	2.1870		3.8178
H6	2.6473	1.1813	2.1870	2.1870	3.8178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.259	B1	B2	H4	57.259
B1	B2	H6	173.569	B1	H3	B2	65.483
B1	H4	B2	65.483	B2	B1	H3	57.259
B2	B1	H4	57.259	B2	B1	H5	173.569
H3	B1	H4	83.359	H3	B1	H5	118.669
H3	B2	H4	83.359	H3	B2	H6	118.669
H4	B1	H5	118.669	H4	B2	H6	118.669

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

using model chemistry: PBEPBE/6-311G**

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	-0.131
2	B	-0.131
3	H	0.127
4	H	0.127
5	H	0.003
6	H	0.003

	x	y	z	Total
	0.000	0.000	1.035	1.035
CHELPG
AIM
ESP

<r²>	24.492
(<r²>)^1/2	4.949