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	hartrees
Energy at 0K	-52.020195
Energy at 298.15K	-52.023167
HF Energy	-52.020195
Nuclear repulsion energy	24.937477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2876	2748	0.02
2	A₁	2173	2077	13.04
3	A₁	1359	1299	3.32
4	A₁	1101	1052	1.11
5	A₁	742	709	3.81
6	A₂	1365	1304	0.00
7	A₂	713	681	0.00
8	B₁	2168	2072	39.41
9	B₁	807	771	1.79
10	B₂	2836	2711	37.34
11	B₂	1416	1353	211.27
12	B₂	591	565	26.09

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.730	-0.114
B2	0.000	-0.730	-0.114
H3	0.894	0.000	0.559
H4	-0.894	0.000	0.559
H5	0.000	1.893	0.012
H6	0.000	-1.893	0.012

	B1	B2	H3	H4	H5	H6
B1		1.4600	1.3359	1.3359	1.1697	2.6259
B2	1.4600		1.3359	1.3359	2.6259	1.1697
H3	1.3359	1.3359		1.7872	2.1635	2.1635
H4	1.3359	1.3359	1.7872		2.1635	2.1635
H5	1.1697	2.6259	2.1635	2.1635		3.7858
H6	2.6259	1.1697	2.1635	2.1635	3.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.876	B1	B2	H4	56.876
B1	B2	H6	173.811	B1	H3	B2	66.249
B1	H4	B2	66.249	B2	B1	H3	56.876
B2	B1	H4	56.876	B2	B1	H5	173.811
H3	B1	H4	83.968	H3	B1	H5	119.272
H3	B2	H4	83.968	H3	B2	H6	119.272
H4	B1	H5	119.272	H4	B2	H6	119.272

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

using model chemistry: M06-2X/aug-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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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	-0.182
2	B	-0.182
3	H	0.262
4	H	0.262
5	H	-0.080
6	H	-0.080

	x	y	z	Total
	0.000	0.000	0.864	0.864
CHELPG
AIM
ESP

<r²>	24.150
(<r²>)^1/2	4.914