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	hartrees
Energy at 0K	-53.314397
Energy at 298.15K	-53.320274
HF Energy	-53.314397
Nuclear repulsion energy	32.032546

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	2623	2623	0.00	259.93	0.11	0.21
2	A_g	2173	2173	0.00	78.23	0.07	0.13
3	A_g	1207	1207	0.00	10.08	0.70	0.82
4	A_g	796	796	0.00	18.26	0.18	0.30
5	A_u	856	856	0.00	0.00	0.00	0.00
6	B_1g	2701	2701	0.00	117.83	0.75	0.86
7	B_1g	938	938	0.00	0.96	0.75	0.86
8	B_1u	1991	1991	12.07	0.00	0.00	0.00
9	B_1u	1001	1001	17.38	0.00	0.00	0.00
10	B_2g	1869	1869	0.00	4.32	0.75	0.86
11	B_2g	889	889	0.00	3.57	0.75	0.86
12	B_2u	2715	2715	184.54	0.00	0.00	0.00
13	B_2u	965	965	0.41	0.00	0.00	0.00
14	B_2u	341	341	15.05	0.00	0.00	0.00
15	B_3g	1044	1044	0.00	28.59	0.75	0.86
16	B_3u	2609	2609	148.41	0.00	0.00	0.00
17	B_3u	1724	1724	471.64	0.00	0.00	0.00
18	B_3u	1194	1194	85.34	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.886	0.000	0.000
B2	-0.886	0.000	0.000
H3	0.000	0.000	0.977
H4	0.000	0.000	-0.977
H5	1.460	1.040	0.000
H6	1.460	-1.040	0.000
H7	-1.460	1.040	0.000
H8	-1.460	-1.040	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7721	1.3193	1.3193	1.1879	1.1879	2.5661	2.5661
B2	1.7721		1.3193	1.3193	2.5661	2.5661	1.1879	1.1879
H3	1.3193	1.3193		1.9549	2.0416	2.0416	2.0416	2.0416
H4	1.3193	1.3193	1.9549		2.0416	2.0416	2.0416	2.0416
H5	1.1879	2.5661	2.0416	2.0416		2.0802	2.9196	3.5849
H6	1.1879	2.5661	2.0416	2.0416	2.0802		3.5849	2.9196
H7	2.5661	1.1879	2.0416	2.0416	2.9196	3.5849		2.0802
H8	2.5661	1.1879	2.0416	2.0416	3.5849	2.9196	2.0802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.385	B1	H4	B2	84.385
H3	B1	H4	95.615	H3	B1	H5	108.930
H3	B1	H6	108.930	H3	B2	H4	95.615
H3	B2	H7	108.930	H3	B2	H8	108.930
H4	B1	H5	108.930	H4	B1	H6	108.930
H4	B2	H7	108.930	H4	B2	H8	108.930
H5	B1	H6	122.233	H7	B2	H8	122.233

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: TPSSh/6-311G**

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	-0.139
2	B	-0.139
3	H	0.090
4	H	0.090
5	H	0.024
6	H	0.024
7	H	0.024
8	H	0.024

<r²>	33.294
(<r²>)^1/2	5.770

All results from a given calculation for B2H6 (Diborane)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)