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	hartrees
Energy at 0K	-53.296228
Energy at 298.15K	-53.302103
HF Energy	-53.296228
Nuclear repulsion energy	32.071987

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	2636	2544	0.00	207.36	0.12	0.21
2	A_g	2181	2105	0.00	64.38	0.10	0.18
3	A_g	1206	1164	0.00	13.19	0.72	0.84
4	A_g	800	772	0.00	16.67	0.21	0.34
5	A_u	845	816	0.00	0.00	0.00	0.00
6	B_1g	2714	2619	0.00	100.84	0.75	0.86
7	B_1g	938	905	0.00	2.10	0.75	0.86
8	B_1u	1997	1927	14.62	0.00	0.00	0.00
9	B_1u	998	963	26.14	0.00	0.00	0.00
10	B_2g	1854	1789	0.00	4.22	0.75	0.86
11	B_2g	889	858	0.00	0.83	0.75	0.86
12	B_2u	2728	2632	153.00	0.00	0.00	0.00
13	B_2u	954	920	0.10	0.00	0.00	0.00
14	B_2u	354	341	17.35	0.00	0.00	0.00
15	B_3g	1023	988	0.00	19.54	0.75	0.86
16	B_3u	2624	2532	144.76	0.00	0.00	0.00
17	B_3u	1717	1657	443.04	0.00	0.00	0.00
18	B_3u	1200	1158	75.99	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.884	0.000	0.000
B2	-0.884	0.000	0.000
H3	0.000	0.000	0.976
H4	0.000	0.000	-0.976
H5	1.461	1.038	0.000
H6	1.461	-1.038	0.000
H7	-1.461	1.038	0.000
H8	-1.461	-1.038	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7671	1.3165	1.3165	1.1882	1.1882	2.5644	2.5644
B2	1.7671		1.3165	1.3165	2.5644	2.5644	1.1882	1.1882
H3	1.3165	1.3165		1.9519	2.0410	2.0410	2.0410	2.0410
H4	1.3165	1.3165	1.9519		2.0410	2.0410	2.0410	2.0410
H5	1.1882	2.5644	2.0410	2.0410		2.0766	2.9225	3.5852
H6	1.1882	2.5644	2.0410	2.0410	2.0766		3.5852	2.9225
H7	2.5644	1.1882	2.0410	2.0410	2.9225	3.5852		2.0766
H8	2.5644	1.1882	2.0410	2.0410	3.5852	2.9225	2.0766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.311	B1	H4	B2	84.311
H3	B1	H4	95.689	H3	B1	H5	109.044
H3	B1	H6	109.044	H3	B2	H4	95.689
H3	B2	H7	109.044	H3	B2	H8	109.044
H4	B1	H5	109.044	H4	B1	H6	109.044
H4	B2	H7	109.044	H4	B2	H8	109.044
H5	B1	H6	121.820	H7	B2	H8	121.820

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.095
2	B	-0.095
3	H	0.135
4	H	0.135
5	H	-0.020
6	H	-0.020
7	H	-0.020
8	H	-0.020

<r²>	33.072
(<r²>)^1/2	5.751

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)