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	hartrees
Energy at 0K	-53.227447
Energy at 298.15K	-53.233375
HF Energy	-53.140591
Nuclear repulsion energy	32.219810

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	2645	2542	0.00	301.52	0.06	0.12
2	A_g	2197	2112	0.00	84.88	0.05	0.09
3	A_g	1218	1170	0.00	5.75	0.66	0.80
4	A_g	812	781	0.00	18.90	0.14	0.25
5	A_u	860	826	0.00	0.00	0.00	0.00
6	B_1g	2721	2615	0.00	110.30	0.75	0.86
7	B_1g	948	911	0.00	0.49	0.75	0.86
8	B_1u	2015	1936	8.94	0.00	0.00	0.00
9	B_1u	1001	962	25.03	0.00	0.00	0.00
10	B_2g	1891	1817	0.00	4.05	0.75	0.86
11	B_2g	901	866	0.00	0.07	0.75	0.86
12	B_2u	2736	2629	174.77	0.00	0.00	0.00
13	B_2u	973	935	0.64	0.00	0.00	0.00
14	B_2u	369	355	16.41	0.00	0.00	0.00
15	B_3g	1049	1008	0.00	5.69	0.75	0.86
16	B_3u	2630	2528	146.03	0.00	0.07	0.13
17	B_3u	1744	1676	480.88	0.00	0.00	0.00
18	B_3u	1208	1161	78.30	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	0.972
H4	0.000	0.000	-0.972
H5	1.453	1.035	0.000
H6	1.453	-1.035	0.000
H7	-1.453	1.035	0.000
H8	-1.453	-1.035	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7573	1.3106	1.3106	1.1839	1.1839	2.5510	2.5510
B2	1.7573		1.3106	1.3106	2.5510	2.5510	1.1839	1.1839
H3	1.3106	1.3106		1.9449	2.0318	2.0318	2.0318	2.0318
H4	1.3106	1.3106	1.9449		2.0318	2.0318	2.0318	2.0318
H5	1.1839	2.5510	2.0318	2.0318		2.0707	2.9056	3.5680
H6	1.1839	2.5510	2.0318	2.0318	2.0707		3.5680	2.9056
H7	2.5510	1.1839	2.0318	2.0318	2.9056	3.5680		2.0707
H8	2.5510	1.1839	2.0318	2.0318	3.5680	2.9056	2.0707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.197	B1	H4	B2	84.197
H3	B1	H4	95.803	H3	B1	H5	108.974
H3	B1	H6	108.974	H3	B2	H4	95.803
H3	B2	H7	108.974	H3	B2	H8	108.974
H4	B1	H5	108.974	H4	B1	H6	108.974
H4	B2	H7	108.974	H4	B2	H8	108.974
H5	B1	H6	121.978	H7	B2	H8	121.978

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B2PLYP/aug-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	0.239
2	B	0.239
3	H	-0.005
4	H	-0.005
5	H	-0.117
6	H	-0.117
7	H	-0.117
8	H	-0.117

<r²>	33.152
(<r²>)^1/2	5.758

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)