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	hartrees
Energy at 0K	-52.549720
Energy at 298.15K	-52.555545
HF Energy	-52.549720
Nuclear repulsion energy	32.071953

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	3053	2693	0.00	59.50	0.17	0.29
2	A_g	2367	2088	0.00	35.60	0.24	0.38
3	A_g	1339	1181	0.00	17.35	0.74	0.85
4	A_g	857	756	0.00	11.18	0.42	0.59
5	A_u	940	829	0.00	0.00	0.00	0.00
6	B_1g	3206	2828	0.00	42.69	0.75	0.86
7	B_1g	1025	904	0.00	7.06	0.75	0.86
8	B_1u	2259	1993	1.09	0.00	0.00	0.00
9	B_1u	1101	971	42.64	0.00	0.00	0.00
10	B_2g	1886	1664	0.00	9.04	0.75	0.86
11	B_2g	942	831	0.00	0.41	0.75	0.86
12	B_2u	3208	2830	1.39	0.00	0.00	0.00
13	B_2u	1056	931	0.01	0.00	0.00	0.00
14	B_2u	362	319	20.76	0.00	0.00	0.00
15	B_3g	1199	1058	0.00	16.96	0.75	0.86
16	B_3u	3052	2692	9.27	0.00	0.00	0.00
17	B_3u	1706	1505	555.09	0.00	0.00	0.00
18	B_3u	1331	1174	93.44	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.894	0.000	0.000
B2	-0.894	0.000	0.000
H3	0.000	0.000	0.991
H4	0.000	0.000	-0.991
H5	1.455	1.021	0.000
H6	1.455	-1.021	0.000
H7	-1.455	1.021	0.000
H8	-1.455	-1.021	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7874	1.3348	1.3348	1.1652	1.1652	2.5613	2.5613
B2	1.7874		1.3348	1.3348	2.5613	2.5613	1.1652	1.1652
H3	1.3348	1.3348		1.9829	2.0355	2.0355	2.0355	2.0355
H4	1.3348	1.3348	1.9829		2.0355	2.0355	2.0355	2.0355
H5	1.1652	2.5613	2.0355	2.0355		2.0418	2.9106	3.5554
H6	1.1652	2.5613	2.0355	2.0355	2.0418		3.5554	2.9106
H7	2.5613	1.1652	2.0355	2.0355	2.9106	3.5554		2.0418
H8	2.5613	1.1652	2.0355	2.0355	3.5554	2.9106	2.0418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.062	B1	H4	B2	84.062
H3	B1	H4	95.938	H3	B1	H5	108.827
H3	B1	H6	108.827	H3	B2	H4	95.938
H3	B2	H7	108.827	H3	B2	H8	108.827
H4	B1	H5	108.827	H4	B1	H6	108.827
H4	B2	H7	108.827	H4	B2	H8	108.827
H5	B1	H6	122.369	H7	B2	H8	122.369

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBE1PBE/STO-3G

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	-0.023
2	B	-0.023
3	H	0.043
4	H	0.043
5	H	-0.010
6	H	-0.010
7	H	-0.010
8	H	-0.010

<r²>	32.547
(<r²>)^1/2	5.705

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)