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	hartrees
Energy at 0K	-52.008419
Energy at 298.15K	-52.011358
HF Energy	-52.008419
Nuclear repulsion energy	24.877084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2843	2720	0.02
2	A₁	2144	2051	21.13
3	A₁	1364	1305	2.00
4	A₁	1117	1069	0.14
5	A₁	731	699	3.71
6	A₂	1335	1277	0.00
7	A₂	698	667	0.00
8	B₁	2153	2060	42.43
9	B₁	797	763	2.18
10	B₂	2803	2682	38.10
11	B₂	1386	1327	192.80
12	B₂	568	543	30.60

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.730	-0.116
B2	0.000	-0.730	-0.116
H3	0.896	0.000	0.568
H4	-0.896	0.000	0.568
H5	0.000	1.895	0.012
H6	0.000	-1.895	0.012

	B1	B2	H3	H4	H5	H6
B1		1.4605	1.3433	1.3433	1.1719	2.6284
B2	1.4605		1.3433	1.3433	2.6284	1.1719
H3	1.3433	1.3433		1.7916	2.1686	2.1686
H4	1.3433	1.3433	1.7916		2.1686	2.1686
H5	1.1719	2.6284	2.1686	2.1686		3.7901
H6	2.6284	1.1719	2.1686	2.1686	3.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.070	B1	B2	H4	57.070
B1	B2	H6	173.698	B1	H3	B2	65.859
B1	H4	B2	65.859	B2	B1	H3	57.070
B2	B1	H4	57.070	B2	B1	H5	173.698
H3	B1	H4	83.652	H3	B1	H5	118.972
H3	B2	H4	83.652	H3	B2	H6	118.972
H4	B1	H5	118.972	H4	B2	H6	118.972

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

using model chemistry: B1B95/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	-0.105
2	B	-0.105
3	H	0.091
4	H	0.091
5	H	0.014
6	H	0.014

	x	y	z	Total
	0.000	0.000	0.998	0.998
CHELPG
AIM
ESP

<r²>	24.194
(<r²>)^1/2	4.919