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	hartrees
Energy at 0K	-53.311675
Energy at 298.15K	-53.317571
HF Energy	-53.311675
Nuclear repulsion energy	32.183276

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	2622	2535	0.00	277.09	0.09	0.16
2	A_g	2179	2106	0.00	76.21	0.07	0.12
3	A_g	1205	1165	0.00	7.79	0.72	0.84
4	A_g	800	774	0.00	18.29	0.17	0.28
5	A_u	850	822	0.00	0.00	0.00	0.00
6	B_1g	2695	2606	0.00	112.98	0.75	0.86
7	B_1g	940	909	0.00	0.77	0.75	0.86
8	B_1u	1995	1929	8.59	0.00	0.00	0.00
9	B_1u	992	959	22.93	0.00	0.00	0.00
10	B_2g	1860	1798	0.00	3.93	0.75	0.86
11	B_2g	894	864	0.00	0.38	0.75	0.86
12	B_2u	2710	2620	171.27	0.00	0.00	0.00
13	B_2u	954	923	0.30	0.00	0.00	0.00
14	B_2u	361	349	16.69	0.00	0.00	0.00
15	B_3g	1022	988	0.00	15.71	0.75	0.86
16	B_3u	2609	2522	144.03	0.00	0.00	0.00
17	B_3u	1716	1659	457.80	0.00	0.00	0.00
18	B_3u	1197	1157	74.35	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.879	0.000	0.000
B2	-0.879	0.000	0.000
H3	0.000	0.000	0.974
H4	0.000	0.000	-0.974
H5	1.457	1.035	0.000
H6	1.457	-1.035	0.000
H7	-1.457	1.035	0.000
H8	-1.457	-1.035	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7588	1.3121	1.3121	1.1851	1.1851	2.5551	2.5551
B2	1.7588		1.3121	1.3121	2.5551	2.5551	1.1851	1.1851
H3	1.3121	1.3121		1.9477	2.0351	2.0351	2.0351	2.0351
H4	1.3121	1.3121	1.9477		2.0351	2.0351	2.0351	2.0351
H5	1.1851	2.5551	2.0351	2.0351		2.0699	2.9134	3.5739
H6	1.1851	2.5551	2.0351	2.0351	2.0699		3.5739	2.9134
H7	2.5551	1.1851	2.0351	2.0351	2.9134	3.5739		2.0699
H8	2.5551	1.1851	2.0351	2.0351	3.5739	2.9134	2.0699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.164	B1	H4	B2	84.164
H3	B1	H4	95.836	H3	B1	H5	109.056
H3	B1	H6	109.056	H3	B2	H4	95.836
H3	B2	H7	109.056	H3	B2	H8	109.056
H4	B1	H5	109.056	H4	B1	H6	109.056
H4	B2	H7	109.056	H4	B2	H8	109.056
H5	B1	H6	121.693	H7	B2	H8	121.693

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.211
2	B	-0.211
3	H	0.112
4	H	0.112
5	H	0.050
6	H	0.050
7	H	0.050
8	H	0.050

<r²>	33.222
(<r²>)^1/2	5.764

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)