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	hartrees
Energy at 0K	-51.983304
Energy at 298.15K	-51.985754
HF Energy	-51.983304
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2892	2892	0.76
2	A₁	1970	1970	57.96
3	A₁	1353	1353	4.74
4	A₁	1138	1138	5.54
5	A₁	733	733	12.42
6	A₂	1119	1119	0.00
7	A₂	308	308	0.00
8	B₁	1979	1979	123.83
9	B₁	802	802	1.93
10	B₂	2842	2842	35.11
11	B₂	1175	1175	201.06
12	B₂	396	396	153.18

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	-0.058
H6	0.000	-1.912	-0.058

	B1	B2	H3	H4	H5	H6
B1		1.4817	1.3966	1.3966	1.1725	2.6535
B2	1.4817		1.3966	1.3966	2.6535	1.1725
H3	1.3966	1.3966		1.8723	2.2324	2.2324
H4	1.3966	1.3966	1.8723		2.2324	2.2324
H5	1.1725	2.6535	2.2324	2.2324		3.8242
H6	2.6535	1.1725	2.2324	2.2324	3.8242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.963	B1	B2	H4	57.963
B1	B2	H6	177.398	B1	H3	B2	64.075
B1	H4	B2	64.075	B2	B1	H3	57.963
B2	B1	H4	57.963	B2	B1	H5	177.398
H3	B1	H4	84.182	H3	B1	H5	120.422
H3	B2	H4	84.182	H3	B2	H6	120.422
H4	B1	H5	120.422	H4	B2	H6	120.422

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

using model chemistry: wB97X-D/LANL2DZ

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	-0.303
2	B	-0.303
3	H	0.128
4	H	0.128
5	H	0.175
6	H	0.175

	x	y	z	Total
	0.000	0.000	1.315	1.315
CHELPG
AIM
ESP

<r²>	24.751
(<r²>)^1/2	4.975