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	hartrees
Energy at 0K	-51.331024
Energy at 298.15K	-51.333565
HF Energy	-51.331024
Nuclear repulsion energy	24.964638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	2849	0.28
2	A₁	2373	2095	4.45
3	A₁	1536	1357	9.42
4	A₁	1399	1235	2.95
5	A₁	832	734	7.64
6	A₂	1247	1101	0.00
7	A₂	437	386	0.00
8	B₁	2397	2117	16.57
9	B₁	884	781	19.22
10	B₂	3171	2800	17.85
11	B₂	1300	1148	160.95
12	B₂	404	357	141.45

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.719	-0.116
B2	0.000	-0.719	-0.116
H3	0.898	0.000	0.621
H4	-0.898	0.000	0.621
H5	0.000	1.874	-0.040
H6	0.000	-1.874	-0.040

	B1	B2	H3	H4	H5	H6
B1		1.4383	1.3662	1.3662	1.1571	2.5941
B2	1.4383		1.3662	1.3662	2.5941	1.1571
H3	1.3662	1.3662		1.7954	2.1804	2.1804
H4	1.3662	1.3662	1.7954		2.1804	2.1804
H5	1.1571	2.5941	2.1804	2.1804		3.7476
H6	2.5941	1.1571	2.1804	2.1804	3.7476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	58.236	B1	B2	H4	58.236
B1	B2	H6	176.238	B1	H3	B2	63.528
B1	H4	B2	63.528	B2	B1	H3	58.236
B2	B1	H4	58.236	B2	B1	H5	176.238
H3	B1	H4	82.159	H3	B1	H5	119.333
H3	B2	H4	82.159	H3	B2	H6	119.333
H4	B1	H5	119.333	H4	B2	H6	119.333

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

using model chemistry: B1B95/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	-0.021
2	B	-0.021
3	H	0.029
4	H	0.029
5	H	-0.009
6	H	-0.009

	x	y	z	Total
	0.000	0.000	1.151	1.151
CHELPG
AIM
ESP

<r²>	23.099
(<r²>)^1/2	4.806