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	hartrees
Energy at 0K	-53.210657
Energy at 298.15K	-53.216507
HF Energy	-53.210657
Nuclear repulsion energy	32.183140

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	2618	2517	0.00	309.83	0.06	0.12
2	A_g	2190	2106	0.00	88.07	0.04	0.08
3	A_g	1189	1143	0.00	6.25	0.64	0.78
4	A_g	821	789	0.00	18.59	0.14	0.24
5	A_u	849	817	0.00	0.00	0.21	0.34
6	B_1g	2694	2590	0.00	116.87	0.75	0.86
7	B_1g	930	894	0.00	0.40	0.75	0.86
8	B_1u	2038	1959	3.57	0.00	0.00	0.00
9	B_1u	979	942	20.90	0.00	0.75	0.86
10	B_2g	1893	1820	0.00	3.49	0.75	0.86
11	B_2g	898	863	0.00	0.03	0.75	0.86
12	B_2u	2710	2605	158.50	0.00	0.00	0.00
13	B_2u	914	879	0.02	0.00	0.00	0.00
14	B_2u	331	318	17.38	0.00	0.00	0.00
15	B_3g	993	955	0.00	5.59	0.75	0.86
16	B_3u	2604	2503	140.81	0.00	0.00	0.00
17	B_3u	1721	1655	403.56	0.00	0.00	0.00
18	B_3u	1180	1135	60.74	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.874	0.000	0.000
B2	-0.874	0.000	0.000
H3	0.000	0.000	0.982
H4	0.000	0.000	-0.982
H5	1.453	1.040	0.000
H6	1.453	-1.040	0.000
H7	-1.453	1.040	0.000
H8	-1.453	-1.040	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7475	1.3146	1.3146	1.1900	1.1900	2.5484	2.5484
B2	1.7475		1.3146	1.3146	2.5484	2.5484	1.1900	1.1900
H3	1.3146	1.3146		1.9645	2.0387	2.0387	2.0387	2.0387
H4	1.3146	1.3146	1.9645		2.0387	2.0387	2.0387	2.0387
H5	1.1900	2.5484	2.0387	2.0387		2.0791	2.9059	3.5730
H6	1.1900	2.5484	2.0387	2.0387	2.0791		3.5730	2.9059
H7	2.5484	1.1900	2.0387	2.0387	2.9059	3.5730		2.0791
H8	2.5484	1.1900	2.0387	2.0387	3.5730	2.9059	2.0791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.311	B1	H4	B2	83.311
H3	B1	H4	96.689	H3	B1	H5	108.873
H3	B1	H6	108.873	H3	B2	H4	96.689
H3	B2	H7	108.873	H3	B2	H8	108.873
H4	B1	H5	108.873	H4	B1	H6	108.873
H4	B2	H7	108.873	H4	B2	H8	108.873
H5	B1	H6	121.753	H7	B2	H8	121.753

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	-0.046
2	B	-0.046
3	H	0.136
4	H	0.136
5	H	-0.045
6	H	-0.045
7	H	-0.045
8	H	-0.045

<r²>	33.047
(<r²>)^1/2	5.749

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)