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	hartrees
Energy at 0K	-9.104903
Energy at 298.15K	-9.110722
Nuclear repulsion energy	18.636538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2614	2502	0.00
2	A_g	2120	2029	0.00
3	A_g	1158	1108	0.00
4	A_g	806	771	0.00
5	A_u	835	799	0.00
6	B_1g	2709	2593	0.00
7	B_1g	912	873	0.00
8	B_1u	1980	1895	22.02
9	B_1u	981	939	4.07
10	B_2g	1888	1808	0.00
11	B_2g	900	862	0.00
12	B_2u	2724	2608	203.68
13	B_2u	944	904	0.03
14	B_2u	333	319	13.11
15	B_3g	1049	1004	0.00
16	B_3u	2597	2486	179.67
17	B_3u	1747	1672	587.18
18	B_3u	1144	1095	66.58

Atom	x (Å)	y (Å)	z (Å)
B1	0.902	0.000	0.000
B2	-0.902	0.000	0.000
H3	0.000	0.000	0.977
H4	0.000	0.000	-0.977
H5	1.477	1.052	0.000
H6	1.477	-1.052	0.000
H7	-1.477	1.052	0.000
H8	-1.477	-1.052	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.8042	1.3295	1.3295	1.1984	1.1984	2.6009	2.6009
B2	1.8042		1.3295	1.3295	2.6009	2.6009	1.1984	1.1984
H3	1.3295	1.3295		1.9533	2.0592	2.0592	2.0592	2.0592
H4	1.3295	1.3295	1.9533		2.0592	2.0592	2.0592	2.0592
H5	1.1984	2.6009	2.0592	2.0592		2.1033	2.9534	3.6258
H6	1.1984	2.6009	2.0592	2.0592	2.1033		3.6258	2.9534
H7	2.6009	1.1984	2.0592	2.0592	2.9534	3.6258		2.1033
H8	2.6009	1.1984	2.0592	2.0592	3.6258	2.9534	2.1033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	85.454	B1	H4	B2	85.454
H3	B1	H4	94.546	H3	B1	H5	108.985
H3	B1	H6	108.985	H3	B2	H4	94.546
H3	B2	H7	108.985	H3	B2	H8	108.985
H4	B1	H5	108.985	H4	B1	H6	108.985
H4	B2	H7	108.985	H4	B2	H8	108.985
H5	B1	H6	122.700	H7	B2	H8	122.700

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B1B95/CEP-31G*

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	-0.554
2	B	-0.554
3	H	0.224
4	H	0.224
5	H	0.165
6	H	0.165
7	H	0.165
8	H	0.165

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)