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	hartrees
Energy at 0K	-52.627816
Energy at 298.15K	-52.633655
HF Energy	-52.627816
Nuclear repulsion energy	31.980796

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	3049	3049	0.00	59.46	0.17	0.29
2	A_g	2353	2353	0.00	36.35	0.25	0.39
3	A_g	1344	1344	0.00	16.86	0.75	0.85
4	A_g	847	847	0.00	12.69	0.42	0.59
5	A_u	939	939	0.00	0.00	0.75	0.86
6	B_1g	3200	3200	0.00	42.88	0.75	0.86
7	B_1g	1026	1026	0.00	7.02	0.75	0.86
8	B_1u	2246	2246	0.13	0.00	0.00	0.00
9	B_1u	1106	1106	46.31	0.00	0.75	0.86
10	B_2g	1870	1870	0.00	8.28	0.75	0.86
11	B_2g	931	931	0.00	0.41	0.75	0.86
12	B_2u	3202	3202	2.01	0.00	0.00	0.00
13	B_2u	1080	1080	0.26	0.00	0.00	0.00
14	B_2u	374	374	19.06	0.00	0.00	0.00
15	B_3g	1226	1226	0.00	17.69	0.75	0.86
16	B_3u	3047	3047	10.95	0.00	0.00	0.00
17	B_3u	1694	1694	623.12	0.00	0.00	0.00
18	B_3u	1336	1336	105.84	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.898	0.000	0.000
B2	-0.898	0.000	0.000
H3	0.000	0.000	0.991
H4	0.000	0.000	-0.991
H5	1.460	1.022	0.000
H6	1.460	-1.022	0.000
H7	-1.460	1.022	0.000
H8	-1.460	-1.022	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7970	1.3379	1.3379	1.1666	1.1666	2.5708	2.5708
B2	1.7970		1.3379	1.3379	2.5708	2.5708	1.1666	1.1666
H3	1.3379	1.3379		1.9827	2.0397	2.0397	2.0397	2.0397
H4	1.3379	1.3379	1.9827		2.0397	2.0397	2.0397	2.0397
H5	1.1666	2.5708	2.0397	2.0397		2.0448	2.9205	3.5652
H6	1.1666	2.5708	2.0397	2.0397	2.0448		3.5652	2.9205
H7	2.5708	1.1666	2.0397	2.0397	2.9205	3.5652		2.0448
H8	2.5708	1.1666	2.0397	2.0397	3.5652	2.9205	2.0448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.374	B1	H4	B2	84.374
H3	B1	H4	95.626	H3	B1	H5	108.867
H3	B1	H6	108.867	H3	B2	H4	95.626
H3	B2	H7	108.867	H3	B2	H8	108.867
H4	B1	H5	108.867	H4	B1	H6	108.867
H4	B2	H7	108.867	H4	B2	H8	108.867
H5	B1	H6	122.428	H7	B2	H8	122.428

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: wB97X-D/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	0.004
2	B	0.004
3	H	0.029
4	H	0.029
5	H	-0.016
6	H	-0.016
7	H	-0.016
8	H	-0.016

<r²>	32.753
(<r²>)^1/2	5.723

All results from a given calculation for B2H6 (Diborane)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)