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	hartrees
Energy at 0K	-52.884138
Energy at 298.15K	-52.890037
HF Energy	-52.884138
Nuclear repulsion energy	32.071660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	2669	2562	0.00	209.55	0.11	0.20
2	A_g	2200	2112	0.00	95.80	0.09	0.17
3	A_g	1193	1145	0.00	15.20	0.75	0.86
4	A_g	824	790	0.00	17.45	0.24	0.38
5	A_u	888	852	0.00	0.00	0.00	0.00
6	B_1g	2760	2649	0.00	89.42	0.75	0.86
7	B_1g	911	874	0.00	1.36	0.75	0.86
8	B_1u	2004	1924	11.18	0.00	0.00	0.00
9	B_1u	998	958	8.81	0.00	0.00	0.00
10	B_2g	1893	1817	0.00	5.15	0.75	0.86
11	B_2g	906	869	0.00	3.18	0.75	0.86
12	B_2u	2774	2663	121.49	0.00	0.00	0.00
13	B_2u	939	901	0.13	0.00	0.00	0.00
14	B_2u	361	346	10.33	0.00	0.00	0.00
15	B_3g	1087	1043	0.00	40.24	0.75	0.86
16	B_3u	2658	2551	109.83	0.00	0.00	0.00
17	B_3u	1733	1663	426.41	0.00	0.00	0.00
18	B_3u	1197	1149	57.96	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.879	0.000	0.000
B2	-0.879	0.000	0.000
H3	0.000	0.000	0.984
H4	0.000	0.000	-0.984
H5	1.455	1.044	0.000
H6	1.455	-1.044	0.000
H7	-1.455	1.044	0.000
H8	-1.455	-1.044	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7580	1.3191	1.3191	1.1924	1.1924	2.5567	2.5567
B2	1.7580		1.3191	1.3191	2.5567	2.5567	1.1924	1.1924
H3	1.3191	1.3191		1.9670	2.0430	2.0430	2.0430	2.0430
H4	1.3191	1.3191	1.9670		2.0430	2.0430	2.0430	2.0430
H5	1.1924	2.5567	2.0430	2.0430		2.0882	2.9096	3.5814
H6	1.1924	2.5567	2.0430	2.0430	2.0882		3.5814	2.9096
H7	2.5567	1.1924	2.0430	2.0430	2.9096	3.5814		2.0882
H8	2.5567	1.1924	2.0430	2.0430	3.5814	2.9096	2.0882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.576	B1	H4	B2	83.576
H3	B1	H4	96.424	H3	B1	H5	108.771
H3	B1	H6	108.771	H3	B2	H4	96.424
H3	B2	H7	108.771	H3	B2	H8	108.771
H4	B1	H5	108.771	H4	B1	H6	108.771
H4	B2	H7	108.771	H4	B2	H8	108.771
H5	B1	H6	122.250	H7	B2	H8	122.250

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBE1PBE/3-21G*

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	-0.301
2	B	-0.301
3	H	0.116
4	H	0.116
5	H	0.093
6	H	0.093
7	H	0.093
8	H	0.093

<r²>	33.335
(<r²>)^1/2	5.774

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)