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	hartrees
Energy at 0K	-53.271606
Energy at 298.15K	-53.277495
HF Energy	-53.271606
Nuclear repulsion energy	32.054072

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	2625	2500	0.00	255.50	0.12	0.21
2	A_g	2204	2099	0.00	86.76	0.07	0.13
3	A_g	1206	1149	0.00	11.16	0.71	0.83
4	A_g	817	778	0.00	18.27	0.21	0.35
5	A_u	854	813	0.00	0.00	0.10	0.00
6	B_1g	2700	2571	0.00	117.99	0.75	0.86
7	B_1g	943	898	0.00	1.44	0.75	0.86
8	B_1u	2041	1943	12.33	0.00	0.00	0.00
9	B_1u	992	944	15.77	0.00	0.00	0.00
10	B_2g	1889	1799	0.00	4.41	0.75	0.86
11	B_2g	907	864	0.00	4.79	0.75	0.86
12	B_2u	2714	2585	208.45	0.00	0.00	0.00
13	B_2u	959	913	1.38	0.00	0.00	0.00
14	B_2u	354	337	13.30	0.00	0.00	0.00
15	B_3g	1042	992	0.00	24.47	0.75	0.86
16	B_3u	2608	2484	166.24	0.00	0.00	0.00
17	B_3u	1722	1640	487.60	0.00	0.00	0.00
18	B_3u	1199	1142	69.69	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.881	0.000	0.000
B2	-0.881	0.000	0.000
H3	0.000	0.000	0.980
H4	0.000	0.000	-0.980
H5	1.460	1.042	0.000
H6	1.460	-1.042	0.000
H7	-1.460	1.042	0.000
H8	-1.460	-1.042	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7612	1.3174	1.3174	1.1928	1.1928	2.5626	2.5626
B2	1.7612		1.3174	1.3174	2.5626	2.5626	1.1928	1.1928
H3	1.3174	1.3174		1.9597	2.0443	2.0443	2.0443	2.0443
H4	1.3174	1.3174	1.9597		2.0443	2.0443	2.0443	2.0443
H5	1.1928	2.5626	2.0443	2.0443		2.0848	2.9207	3.5884
H6	1.1928	2.5626	2.0443	2.0443	2.0848		3.5884	2.9207
H7	2.5626	1.1928	2.0443	2.0443	2.9207	3.5884		2.0848
H8	2.5626	1.1928	2.0443	2.0443	3.5884	2.9207	2.0848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.894	B1	H4	B2	83.894
H3	B1	H4	96.106	H3	B1	H5	108.959
H3	B1	H6	108.959	H3	B2	H4	96.106
H3	B2	H7	108.959	H3	B2	H8	108.959
H4	B1	H5	108.959	H4	B1	H6	108.959
H4	B2	H7	108.959	H4	B2	H8	108.959
H5	B1	H6	121.840	H7	B2	H8	121.840

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: wB97X-D/6-31+G**

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	-0.070
2	B	-0.070
3	H	0.045
4	H	0.045
5	H	0.013
6	H	0.013
7	H	0.013
8	H	0.013

<r²>	33.297
(<r²>)^1/2	5.770

All results from a given calculation for B2H6 (Diborane)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)