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	hartrees
Energy at 0K	-51.353974
Energy at 298.15K	-51.356329
HF Energy	-51.353974
Nuclear repulsion energy	24.914102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	2845	0.24
2	A₁	2345	2076	5.17
3	A₁	1535	1359	9.16
4	A₁	1398	1237	2.77
5	A₁	829	734	6.99
6	A₂	1216	1076	0.00
7	A₂	305	270	0.00
8	B₁	2372	2099	19.40
9	B₁	884	782	18.09
10	B₂	3160	2796	18.08
11	B₂	1272	1126	149.38
12	B₂	359	318	149.95

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.719	-0.116
B2	0.000	-0.719	-0.116
H3	0.903	0.000	0.625
H4	-0.903	0.000	0.625
H5	0.000	1.876	-0.044
H6	0.000	-1.876	-0.044

	B1	B2	H3	H4	H5	H6
B1		1.4389	1.3719	1.3719	1.1591	2.5967
B2	1.4389		1.3719	1.3719	2.5967	1.1591
H3	1.3719	1.3719		1.8061	2.1872	2.1872
H4	1.3719	1.3719	1.8061		2.1872	2.1872
H5	1.1591	2.5967	2.1872	2.1872		3.7526
H6	2.5967	1.1591	2.1872	2.1872	3.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	58.370	B1	B2	H4	58.370
B1	B2	H6	176.453	B1	H3	B2	63.260
B1	H4	B2	63.260	B2	B1	H3	58.370
B2	B1	H4	58.370	B2	B1	H5	176.453
H3	B1	H4	82.337	H3	B1	H5	119.342
H3	B2	H4	82.337	H3	B2	H6	119.342
H4	B1	H5	119.342	H4	B2	H6	119.342

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

using model chemistry: B3PW91/STO-3G

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	-0.025
2	B	-0.025
3	H	0.032
4	H	0.032
5	H	-0.006
6	H	-0.006

	x	y	z	Total
	0.000	0.000	1.159	1.159
CHELPG
AIM
ESP

<r²>	23.132
(<r²>)^1/2	4.810