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	hartrees
Energy at 0K	-51.983581
Energy at 298.15K	-51.986035
HF Energy	-51.983581
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2894	2894	0.63
2	A₁	1970	1970	58.65
3	A₁	1351	1351	5.33
4	A₁	1140	1140	4.70
5	A₁	733	733	12.21
6	A₂	1119	1119	0.00
7	A₂	309	309	0.00
8	B₁	1979	1979	122.21
9	B₁	803	803	1.95
10	B₂	2844	2844	36.46
11	B₂	1174	1174	201.33
12	B₂	398	398	153.47

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.741	-0.111
B2	0.000	-0.741	-0.111
H3	0.936	0.000	0.614
H4	-0.936	0.000	0.614
H5	0.000	1.912	-0.059
H6	0.000	-1.912	-0.059

	B1	B2	H3	H4	H5	H6
B1		1.4811	1.3968	1.3968	1.1722	2.6527
B2	1.4811		1.3968	1.3968	2.6527	1.1722
H3	1.3968	1.3968		1.8729	2.2326	2.2326
H4	1.3968	1.3968	1.8729		2.2326	2.2326
H5	1.1722	2.6527	2.2326	2.2326		3.8232
H6	2.6527	1.1722	2.2326	2.2326	3.8232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.984	B1	B2	H4	57.984
B1	B2	H6	177.467	B1	H3	B2	64.032
B1	H4	B2	64.032	B2	B1	H3	57.984
B2	B1	H4	57.984	B2	B1	H5	177.467
H3	B1	H4	84.196	H3	B1	H5	120.443
H3	B2	H4	84.196	H3	B2	H6	120.443
H4	B1	H5	120.443	H4	B2	H6	120.443

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

using model chemistry: wB97X-D/SDD

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	-0.305
2	B	-0.305
3	H	0.130
4	H	0.130
5	H	0.175
6	H	0.175

	x	y	z	Total
	0.000	0.000	1.294	1.294
CHELPG
AIM
ESP

<r²>	24.743
(<r²>)^1/2	4.974