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	hartrees
Energy at 0K	-51.566213
Energy at 298.15K
HF Energy	-51.566213
Nuclear repulsion energy	24.433975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2989	2692	1.33
2	A₁	2005	1806	102.12
3	A₁	1392	1254	10.43
4	A₁	1243	1120	31.52
5	A₁	806	725	8.61
6	A₂	1158	1043	0.00
7	A₂	412i	371i	0.00
8	B₁	2013	1812	213.53
9	B₁	870	783	0.63
10	B₂	2939	2646	66.50
11	B₂	1229	1107	277.48
12	B₂	396	356	248.45

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.739	-0.109
B2	0.000	-0.739	-0.109
H3	0.934	0.000	0.629
H4	-0.934	0.000	0.629
H5	0.000	1.901	-0.081
H6	0.000	-1.901	-0.081

	B1	B2	H3	H4	H5	H6
B1		1.4775	1.4008	1.4008	1.1629	2.6402
B2	1.4775		1.4008	1.4008	2.6402	1.1629
H3	1.4008	1.4008		1.8674	2.2341	2.2341
H4	1.4008	1.4008	1.8674		2.2341	2.2341
H5	1.1629	2.6402	2.2341	2.2341		3.8027
H6	2.6402	1.1629	2.2341	2.2341	3.8027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	58.172	B1	B2	H4	58.172
B1	B2	H6	178.621	B1	H3	B2	63.656
B1	H4	B2	63.656	B2	B1	H3	58.172
B2	B1	H4	58.172	B2	B1	H5	178.621
H3	B1	H4	83.604	H3	B1	H5	120.966
H3	B2	H4	83.604	H3	B2	H6	120.966
H4	B1	H5	120.966	H4	B2	H6	120.966

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

using model chemistry: HF/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	-0.176
2	B	-0.176
3	H	0.050
4	H	0.050
5	H	0.127
6	H	0.127

	x	y	z	Total
	0.000	0.000	1.025	1.025
CHELPG
AIM
ESP

<r²>	24.933
(<r²>)^1/2	4.993