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	hartrees
Energy at 0K	-53.237824
Energy at 298.15K	-53.243641
HF Energy	-53.237824
Nuclear repulsion energy	31.943006

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	2561	2551	0.00	267.99	0.11	0.20
2	A_g	2118	2110	0.00	75.98	0.08	0.14
3	A_g	1169	1165	0.00	11.63	0.67	0.80
4	A_g	771	768	0.00	18.21	0.18	0.30
5	A_u	829	826	0.00	0.00	0.00	0.00
6	B_1g	2635	2625	0.00	126.07	0.75	0.86
7	B_1g	916	913	0.00	0.95	0.75	0.86
8	B_1u	1935	1927	7.40	0.00	0.00	0.00
9	B_1u	970	966	16.35	0.00	0.00	0.00
10	B_2g	1795	1788	0.00	4.57	0.75	0.86
11	B_2g	870	867	0.00	3.71	0.75	0.86
12	B_2u	2650	2639	175.39	0.00	0.00	0.00
13	B_2u	918	914	0.09	0.00	0.00	0.00
14	B_2u	344	342	16.36	0.00	0.00	0.00
15	B_3g	983	979	0.00	29.99	0.75	0.86
16	B_3u	2550	2540	143.14	0.00	0.00	0.00
17	B_3u	1654	1648	425.79	0.00	0.00	0.00
18	B_3u	1162	1158	74.56	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.888	0.000	0.000
B2	-0.888	0.000	0.000
H3	0.000	0.000	0.980
H4	0.000	0.000	-0.980
H5	1.467	1.041	0.000
H6	1.467	-1.041	0.000
H7	-1.467	1.041	0.000
H8	-1.467	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7763	1.3223	1.3223	1.1916	1.1916	2.5753	2.5753
B2	1.7763		1.3223	1.3223	2.5753	2.5753	1.1916	1.1916
H3	1.3223	1.3223		1.9591	2.0486	2.0486	2.0486	2.0486
H4	1.3223	1.3223	1.9591		2.0486	2.0486	2.0486	2.0486
H5	1.1916	2.5753	2.0486	2.0486		2.0828	2.9345	3.5985
H6	1.1916	2.5753	2.0486	2.0486	2.0828		3.5985	2.9345
H7	2.5753	1.1916	2.0486	2.0486	2.9345	3.5985		2.0828
H8	2.5753	1.1916	2.0486	2.0486	3.5985	2.9345	2.0828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.395	B1	H4	B2	84.395
H3	B1	H4	95.605	H3	B1	H5	109.053
H3	B1	H6	109.053	H3	B2	H4	95.605
H3	B2	H7	109.053	H3	B2	H8	109.053
H4	B1	H5	109.053	H4	B1	H6	109.053
H4	B2	H7	109.053	H4	B2	H8	109.053
H5	B1	H6	121.845	H7	B2	H8	121.845

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: BLYP/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	-0.072
2	B	-0.072
3	H	0.069
4	H	0.069
5	H	0.002
6	H	0.002
7	H	0.002
8	H	0.002

<r²>	33.664
(<r²>)^1/2	5.802

All results from a given calculation for B2H6 (Diborane)

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

States and conformations

All results from a given calculation for B₂H₆ (Diborane)