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	hartrees
Energy at 0K	-53.284281
Energy at 298.15K	-53.290136
HF Energy	-53.284281
Nuclear repulsion energy	32.207522

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	2625	0.00	271.12	0.09	0.16
2	A_g	2194	2194	0.00	76.13	0.05	0.10
3	A_g	1196	1196	0.00	7.48	0.68	0.81
4	A_g	819	819	0.00	18.52	0.17	0.28
5	A_u	851	851	0.00	0.00	0.00	0.00
6	B_1g	2702	2702	0.00	106.99	0.75	0.86
7	B_1g	933	933	0.00	0.83	0.75	0.86
8	B_1u	2036	2036	5.02	0.00	0.00	0.00
9	B_1u	985	985	20.17	0.00	0.00	0.00
10	B_2g	1894	1894	0.00	3.64	0.75	0.86
11	B_2g	900	900	0.00	0.07	0.75	0.86
12	B_2u	2717	2717	161.44	0.00	0.00	0.00
13	B_2u	924	924	0.05	0.00	0.00	0.00
14	B_2u	337	337	17.05	0.00	0.00	0.00
15	B_3g	1003	1003	0.00	7.23	0.75	0.86
16	B_3u	2611	2611	142.20	0.00	0.00	0.00
17	B_3u	1725	1725	417.04	0.00	0.00	0.00
18	B_3u	1187	1187	61.90	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.874	0.000	0.000
B2	-0.874	0.000	0.000
H3	0.000	0.000	0.980
H4	0.000	0.000	-0.980
H5	1.453	1.038	0.000
H6	1.453	-1.038	0.000
H7	-1.453	1.038	0.000
H8	-1.453	-1.038	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7484	1.3131	1.3131	1.1881	1.1881	2.5478	2.5478
B2	1.7484		1.3131	1.3131	2.5478	2.5478	1.1881	1.1881
H3	1.3131	1.3131		1.9596	2.0365	2.0365	2.0365	2.0365
H4	1.3131	1.3131	1.9596		2.0365	2.0365	2.0365	2.0365
H5	1.1881	2.5478	2.0365	2.0365		2.0755	2.9054	3.5706
H6	1.1881	2.5478	2.0365	2.0365	2.0755		3.5706	2.9054
H7	2.5478	1.1881	2.0365	2.0365	2.9054	3.5706		2.0755
H8	2.5478	1.1881	2.0365	2.0365	3.5706	2.9054	2.0755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.481	B1	H4	B2	83.481
H3	B1	H4	96.519	H3	B1	H5	108.915
H3	B1	H6	108.915	H3	B2	H4	96.519
H3	B2	H7	108.915	H3	B2	H8	108.915
H4	B1	H5	108.915	H4	B1	H6	108.915
H4	B2	H7	108.915	H4	B2	H8	108.915
H5	B1	H6	121.726	H7	B2	H8	121.726

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.151
2	B	-0.151
3	H	0.074
4	H	0.074
5	H	0.038
6	H	0.038
7	H	0.038
8	H	0.038

<r²>	32.988
(<r²>)^1/2	5.744

All results from a given calculation for B2H6 (Diborane)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)