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	hartrees
Energy at 0K	-53.264680
Energy at 298.15K	-53.270511
HF Energy	-53.264680
Nuclear repulsion energy	31.941506

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	2617	2508	0.00	309.96	0.07	0.12
2	A_g	2174	2084	0.00	89.00	0.04	0.08
3	A_g	1181	1131	0.00	6.34	0.65	0.79
4	A_g	811	777	0.00	19.24	0.15	0.26
5	A_u	836	801	0.00	0.00	0.00	0.00
6	B_1g	2698	2585	0.00	121.59	0.75	0.86
7	B_1g	922	884	0.00	0.40	0.75	0.86
8	B_1u	2024	1940	5.74	0.00	0.00	0.00
9	B_1u	974	934	20.27	0.00	0.00	0.00
10	B_2g	1875	1797	0.00	3.44	0.75	0.86
11	B_2g	884	847	0.00	0.02	0.75	0.86
12	B_2u	2716	2602	167.52	0.00	0.00	0.00
13	B_2u	907	869	0.09	0.00	0.00	0.00
14	B_2u	330	316	16.85	0.00	0.00	0.00
15	B_3g	989	947	0.00	5.82	0.75	0.86
16	B_3u	2601	2493	149.26	0.00	0.00	0.00
17	B_3u	1708	1636	432.59	0.00	0.00	0.00
18	B_3u	1170	1121	64.90	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.883	0.000	0.000
B2	-0.883	0.000	0.000
H3	0.000	0.000	0.987
H4	0.000	0.000	-0.987
H5	1.463	1.047	0.000
H6	1.463	-1.047	0.000
H7	-1.463	1.047	0.000
H8	-1.463	-1.047	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7652	1.3238	1.3238	1.1973	1.1973	2.5688	2.5688
B2	1.7652		1.3238	1.3238	2.5688	2.5688	1.1973	1.1973
H3	1.3238	1.3238		1.9732	2.0520	2.0520	2.0520	2.0520
H4	1.3238	1.3238	1.9732		2.0520	2.0520	2.0520	2.0520
H5	1.1973	2.5688	2.0520	2.0520		2.0943	2.9262	3.5984
H6	1.1973	2.5688	2.0520	2.0520	2.0943		3.5984	2.9262
H7	2.5688	1.1973	2.0520	2.0520	2.9262	3.5984		2.0943
H8	2.5688	1.1973	2.0520	2.0520	3.5984	2.9262	2.0943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.631	B1	H4	B2	83.631
H3	B1	H4	96.369	H3	B1	H5	108.860
H3	B1	H6	108.860	H3	B2	H4	96.369
H3	B2	H7	108.860	H3	B2	H8	108.860
H4	B1	H5	108.860	H4	B1	H6	108.860
H4	B2	H7	108.860	H4	B2	H8	108.860
H5	B1	H6	121.998	H7	B2	H8	121.998

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-1.975
2	B	-1.975
3	H	0.698
4	H	0.698
5	H	0.638
6	H	0.638
7	H	0.638
8	H	0.638

<r²>	33.431
(<r²>)^1/2	5.782

All results from a given calculation for B2H6 (Diborane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)