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	hartrees
Energy at 0K	-53.206722
Energy at 298.15K	-53.212639
HF Energy	-53.127285
Nuclear repulsion energy	32.142562

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	2668	2548	0.00	198.87	0.12	0.21
2	A_g	2207	2108	0.00	66.02	0.09	0.17
3	A_g	1222	1167	0.00	12.22	0.73	0.84
4	A_g	815	778	0.00	16.95	0.21	0.34
5	A_u	859	820	0.00	0.00	0.00	0.00
6	B_1g	2749	2625	0.00	95.25	0.75	0.86
7	B_1g	949	906	0.00	2.01	0.75	0.86
8	B_1u	2024	1933	14.04	0.00	0.00	0.00
9	B_1u	1010	964	26.68	0.00	0.00	0.00
10	B_2g	1890	1805	0.00	4.64	0.75	0.86
11	B_2g	902	862	0.00	0.90	0.75	0.86
12	B_2u	2762	2638	146.27	0.00	0.00	0.00
13	B_2u	976	932	0.24	0.00	0.00	0.00
14	B_2u	364	348	17.20	0.00	0.00	0.00
15	B_3g	1055	1007	0.00	19.96	0.75	0.86
16	B_3u	2655	2535	140.78	0.00	0.00	0.00
17	B_3u	1750	1671	466.48	0.00	0.00	0.00
18	B_3u	1214	1159	76.51	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.882	0.000	0.000
B2	-0.882	0.000	0.000
H3	0.000	0.000	0.974
H4	0.000	0.000	-0.974
H5	1.456	1.037	0.000
H6	1.456	-1.037	0.000
H7	-1.456	1.037	0.000
H8	-1.456	-1.037	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7631	1.3137	1.3137	1.1859	1.1859	2.5577	2.5577
B2	1.7631		1.3137	1.3137	2.5577	2.5577	1.1859	1.1859
H3	1.3137	1.3137		1.9481	2.0361	2.0361	2.0361	2.0361
H4	1.3137	1.3137	1.9481		2.0361	2.0361	2.0361	2.0361
H5	1.1859	2.5577	2.0361	2.0361		2.0743	2.9130	3.5761
H6	1.1859	2.5577	2.0361	2.0361	2.0743		3.5761	2.9130
H7	2.5577	1.1859	2.0361	2.0361	2.9130	3.5761		2.0743
H8	2.5577	1.1859	2.0361	2.0361	3.5761	2.9130	2.0743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.291	B1	H4	B2	84.291
H3	B1	H4	95.709	H3	B1	H5	108.986
H3	B1	H6	108.986	H3	B2	H4	95.709
H3	B2	H7	108.986	H3	B2	H8	108.986
H4	B1	H5	108.986	H4	B1	H6	108.986
H4	B2	H7	108.986	H4	B2	H8	108.986
H5	B1	H6	121.996	H7	B2	H8	121.996

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B2PLYP/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	-0.114
2	B	-0.114
3	H	0.135
4	H	0.135
5	H	-0.011
6	H	-0.011
7	H	-0.011
8	H	-0.011

<r²>	33.002
(<r²>)^1/2	5.745

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)