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	hartrees
Energy at 0K	-52.007111
Energy at 298.15K	-52.009946
HF Energy	-52.007111
Nuclear repulsion energy	24.713369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2784	2777	0.04
2	A₁	2031	2026	25.91
3	A₁	1335	1332	2.20
4	A₁	1097	1094	0.29
5	A₁	712	710	4.50
6	A₂	1204	1201	0.00
7	A₂	628	627	0.00
8	B₁	2031	2026	50.89
9	B₁	782	780	1.88
10	B₂	2747	2740	35.34
11	B₂	1285	1282	166.48
12	B₂	516	515	38.98

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.734	-0.116
B2	0.000	-0.734	-0.116
H3	0.907	0.000	0.579
H4	-0.907	0.000	0.579
H5	0.000	1.904	0.001
H6	0.000	-1.904	0.001

	B1	B2	H3	H4	H5	H6
B1		1.4675	1.3576	1.3576	1.1761	2.6403
B2	1.4675		1.3576	1.3576	2.6403	1.1761
H3	1.3576	1.3576		1.8134	2.1866	2.1866
H4	1.3576	1.3576	1.8134		2.1866	2.1866
H5	1.1761	2.6403	2.1866	2.1866		3.8081
H6	2.6403	1.1761	2.1866	2.1866	3.8081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.284	B1	B2	H4	57.284
B1	B2	H6	174.297	B1	H3	B2	65.431
B1	H4	B2	65.431	B2	B1	H3	57.284
B2	B1	H4	57.284	B2	B1	H5	174.297
H3	B1	H4	83.806	H3	B1	H5	119.140
H3	B2	H4	83.806	H3	B2	H6	119.140
H4	B1	H5	119.140	H4	B2	H6	119.140

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

using model chemistry: BLYP/TZVP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	B	-0.050
2	B	-0.050
3	H	0.072
4	H	0.072
5	H	-0.023
6	H	-0.023

	x	y	z	Total
	0.000	0.000	0.929	0.929
CHELPG
AIM
ESP

<r²>	24.577
(<r²>)^1/2	4.957