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	hartrees
Energy at 0K	-51.991784
Energy at 298.15K	-51.994602
HF Energy	-51.991784
Nuclear repulsion energy	24.685795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2804	2788	0.20
2	A₁	2028	2017	18.72
3	A₁	1337	1329	1.80
4	A₁	1113	1107	2.71
5	A₁	729	725	1.21
6	A₂	1201	1194	0.00
7	A₂	610	607	0.00
8	B₁	2030	2019	64.56
9	B₁	795	790	1.62
10	B₂	2763	2748	25.17
11	B₂	1292	1285	164.21
12	B₂	497	494	33.92

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.735	-0.118
B2	0.000	-0.735	-0.118
H3	0.902	0.000	0.588
H4	-0.902	0.000	0.588
H5	0.000	1.905	0.001
H6	0.000	-1.905	0.001

	B1	B2	H3	H4	H5	H6
B1		1.4690	1.3605	1.3605	1.1765	2.6421
B2	1.4690		1.3605	1.3605	2.6421	1.1765
H3	1.3605	1.3605		1.8032	2.1878	2.1878
H4	1.3605	1.3605	1.8032		2.1878	2.1878
H5	1.1765	2.6421	2.1878	2.1878		3.8099
H6	2.6421	1.1765	2.1878	2.1878	3.8099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.324	B1	B2	H4	57.324
B1	B2	H6	174.207	B1	H3	B2	65.351
B1	H4	B2	65.351	B2	B1	H3	57.324
B2	B1	H4	57.324	B2	B1	H5	174.207
H3	B1	H4	83.011	H3	B1	H5	118.995
H3	B2	H4	83.011	H3	B2	H6	118.995
H4	B1	H5	118.995	H4	B2	H6	118.995

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.162
2	B	-0.162
3	H	0.111
4	H	0.111
5	H	0.052
6	H	0.052

	x	y	z	Total
	0.000	0.000	0.916	0.916
CHELPG
AIM
ESP

<r²>	24.135
(<r²>)^1/2	4.913