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	hartrees
Energy at 0K	-51.626020
Energy at 298.15K	-51.628990
HF Energy	-51.626020
Nuclear repulsion energy	24.858000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2915	2653	0.11
2	A₁	2143	1950	38.31
3	A₁	1409	1283	5.34
4	A₁	1211	1102	9.52
5	A₁	800	728	4.25
6	A₂	1291	1175	0.00
7	A₂	600	546	0.00
8	B₁	2145	1953	95.13
9	B₁	853	776	1.50
10	B₂	2874	2616	66.07
11	B₂	1415	1288	282.36
12	B₂	610	555	66.73

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.728	-0.111
B2	0.000	-0.728	-0.111
H3	0.903	0.000	0.585
H4	-0.903	0.000	0.585
H5	0.000	1.893	-0.028
H6	0.000	-1.893	-0.028

	B1	B2	H3	H4	H5	H6
B1		1.4560	1.3533	1.3533	1.1677	2.6221
B2	1.4560		1.3533	1.3533	2.6221	1.1677
H3	1.3533	1.3533		1.8064	2.1850	2.1850
H4	1.3533	1.3533	1.8064		2.1850	2.1850
H5	1.1677	2.6221	2.1850	2.1850		3.7854
H6	2.6221	1.1677	2.1850	2.1850	3.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.456	B1	B2	H4	57.456
B1	B2	H6	175.893	B1	H3	B2	65.088
B1	H4	B2	65.088	B2	B1	H3	57.456
B2	B1	H4	57.456	B2	B1	H5	175.893
H3	B1	H4	83.737	H3	B1	H5	119.980
H3	B2	H4	83.737	H3	B2	H6	119.980
H4	B1	H5	119.980	H4	B2	H6	119.980

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

using model chemistry: HF/cc-pVTZ

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	-0.143
2	B	-0.143
3	H	0.120
4	H	0.120
5	H	0.024
6	H	0.024

	x	y	z	Total
	0.000	0.000	0.764	0.764
CHELPG
AIM
ESP

<r²>	24.333
(<r²>)^1/2	4.933