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	hartrees
Energy at 0K	-52.503534
Energy at 298.15K	-52.509407
HF Energy	-52.473564
Nuclear repulsion energy	31.939951

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	3062	3062	0.00	59.19	0.17	0.29
2	A_g	2363	2363	0.00	36.46	0.23	0.37
3	A_g	1355	1355	0.00	17.24	0.74	0.85
4	A_g	844	844	0.00	11.90	0.42	0.60
5	A_u	943	943	0.00	0.00	0.00	0.00
6	B_1g	3217	3217	0.00	42.73	0.75	0.86
7	B_1g	1032	1032	0.00	7.39	0.75	0.86
8	B_1u	2229	2229	0.20	0.00	0.00	0.00
9	B_1u	1118	1118	50.91	0.00	0.00	0.00
10	B_2g	1880	1880	0.00	10.00	0.75	0.86
11	B_2g	905	905	0.00	0.53	0.75	0.86
12	B_2u	3219	3219	2.76	0.00	0.00	0.00
13	B_2u	1121	1121	1.11	0.00	0.00	0.00
14	B_2u	399	399	17.13	0.00	0.00	0.00
15	B_3g	1256	1256	0.00	18.26	0.75	0.86
16	B_3u	3060	3060	13.52	0.00	0.00	0.00
17	B_3u	1743	1743	664.47	0.00	0.00	0.00
18	B_3u	1343	1343	119.84	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.905	0.000	0.000
B2	-0.905	0.000	0.000
H3	0.000	0.000	0.984
H4	0.000	0.000	-0.984
H5	1.462	1.023	0.000
H6	1.462	-1.023	0.000
H7	-1.462	1.023	0.000
H8	-1.462	-1.023	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.8097	1.3365	1.3365	1.1650	1.1650	2.5788	2.5788
B2	1.8097		1.3365	1.3365	2.5788	2.5788	1.1650	1.1650
H3	1.3365	1.3365		1.9671	2.0378	2.0378	2.0378	2.0378
H4	1.3365	1.3365	1.9671		2.0378	2.0378	2.0378	2.0378
H5	1.1650	2.5788	2.0378	2.0378		2.0459	2.9249	3.5694
H6	1.1650	2.5788	2.0378	2.0378	2.0459		3.5694	2.9249
H7	2.5788	1.1650	2.0378	2.0378	2.9249	3.5694		2.0459
H8	2.5788	1.1650	2.0378	2.0378	3.5694	2.9249	2.0459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	85.226	B1	H4	B2	85.226
H3	B1	H4	94.774	H3	B1	H5	108.907
H3	B1	H6	108.907	H3	B2	H4	94.774
H3	B2	H7	108.907	H3	B2	H8	108.907
H4	B1	H5	108.907	H4	B1	H6	108.907
H4	B2	H7	108.907	H4	B2	H8	108.907
H5	B1	H6	122.812	H7	B2	H8	122.812

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B2PLYP/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	0.031
2	B	0.031
3	H	0.017
4	H	0.017
5	H	-0.024
6	H	-0.024
7	H	-0.024
8	H	-0.024

<r²>	32.916
(<r²>)^1/2	5.737

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)