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	hartrees
Energy at 0K	-53.268637
Energy at 298.15K	-53.274471
HF Energy	-53.268637
Nuclear repulsion energy	32.109216

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	2616	2497	0.00	243.02	0.13	0.22
2	A_g	2177	2078	0.00	77.39	0.07	0.13
3	A_g	1189	1134	0.00	10.01	0.70	0.83
4	A_g	812	775	0.00	17.49	0.18	0.31
5	A_u	852	813	0.00	0.00	0.00	0.00
6	B_1g	2695	2572	0.00	111.17	0.75	0.86
7	B_1g	933	890	0.00	0.93	0.75	0.86
8	B_1u	2030	1937	5.78	0.00	0.00	0.00
9	B_1u	980	936	15.53	0.00	0.00	0.00
10	B_2g	1870	1784	0.00	4.37	0.75	0.86
11	B_2g	900	859	0.00	3.93	0.75	0.86
12	B_2u	2710	2587	176.85	0.00	0.00	0.00
13	B_2u	929	887	0.17	0.00	0.00	0.00
14	B_2u	323	309	16.55	0.00	0.00	0.00
15	B_3g	1025	978	0.00	29.45	0.75	0.86
16	B_3u	2600	2482	151.76	0.00	0.00	0.00
17	B_3u	1707	1629	448.39	0.00	0.00	0.00
18	B_3u	1179	1125	66.46	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.878	0.000	0.000
B2	-0.878	0.000	0.000
H3	0.000	0.000	0.983
H4	0.000	0.000	-0.983
H5	1.455	1.041	0.000
H6	1.455	-1.041	0.000
H7	-1.455	1.041	0.000
H8	-1.455	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7563	1.3181	1.3181	1.1900	1.1900	2.5546	2.5546
B2	1.7563		1.3181	1.3181	2.5546	2.5546	1.1900	1.1900
H3	1.3181	1.3181		1.9660	2.0411	2.0411	2.0411	2.0411
H4	1.3181	1.3181	1.9660		2.0411	2.0411	2.0411	2.0411
H5	1.1900	2.5546	2.0411	2.0411		2.0822	2.9093	3.5776
H6	1.1900	2.5546	2.0411	2.0411	2.0822		3.5776	2.9093
H7	2.5546	1.1900	2.0411	2.0411	2.9093	3.5776		2.0822
H8	2.5546	1.1900	2.0411	2.0411	3.5776	2.9093	2.0822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.552	B1	H4	B2	83.552
H3	B1	H4	96.448	H3	B1	H5	108.828
H3	B1	H6	108.828	H3	B2	H4	96.448
H3	B2	H7	108.828	H3	B2	H8	108.828
H4	B1	H5	108.828	H4	B1	H6	108.828
H4	B2	H7	108.828	H4	B2	H8	108.828
H5	B1	H6	122.050	H7	B2	H8	122.050

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: mPW1PW91/6-311G*

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	-0.424
2	B	-0.424
3	H	0.202
4	H	0.202
5	H	0.111
6	H	0.111
7	H	0.111
8	H	0.111

<r²>	33.175
(<r²>)^1/2	5.760

All results from a given calculation for B2H6 (Diborane)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)