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	hartrees
Energy at 0K	-53.269918
Energy at 298.15K	-53.275803
HF Energy	-53.269918
Nuclear repulsion energy	32.053218

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	2632	2632	0.00	205.92	0.13	0.22
2	A_g	2204	2204	0.00	79.63	0.09	0.16
3	A_g	1211	1211	0.00	14.28	0.73	0.85
4	A_g	817	817	0.00	17.55	0.22	0.36
5	A_u	855	855	0.00	0.00	0.70	0.82
6	B_1g	2712	2712	0.00	97.73	0.75	0.86
7	B_1g	945	945	0.00	1.91	0.75	0.86
8	B_1u	2040	2040	16.05	0.00	0.00	0.00
9	B_1u	995	995	18.54	0.00	0.00	0.00
10	B_2g	1891	1891	0.00	4.65	0.75	0.86
11	B_2g	906	906	0.00	4.96	0.75	0.86
12	B_2u	2725	2725	175.25	0.00	0.00	0.00
13	B_2u	960	960	0.73	0.00	0.75	0.86
14	B_2u	350	350	14.00	0.00	0.00	0.00
15	B_3g	1046	1046	0.00	37.99	0.75	0.86
16	B_3u	2617	2617	151.98	0.00	0.00	0.00
17	B_3u	1725	1725	461.09	0.00	0.00	0.00
18	B_3u	1205	1205	65.56	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.881	0.000	0.000
B2	-0.881	0.000	0.000
H3	0.000	0.000	0.980
H4	0.000	0.000	-0.980
H5	1.461	1.042	0.000
H6	1.461	-1.042	0.000
H7	-1.461	1.042	0.000
H8	-1.461	-1.042	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7621	1.3176	1.3176	1.1922	1.1922	2.5630	2.5630
B2	1.7621		1.3176	1.3176	2.5630	2.5630	1.1922	1.1922
H3	1.3176	1.3176		1.9594	2.0441	2.0441	2.0441	2.0441
H4	1.3176	1.3176	1.9594		2.0441	2.0441	2.0441	2.0441
H5	1.1922	2.5630	2.0441	2.0441		2.0837	2.9212	3.5882
H6	1.1922	2.5630	2.0441	2.0441	2.0837		3.5882	2.9212
H7	2.5630	1.1922	2.0441	2.0441	2.9212	3.5882		2.0837
H8	2.5630	1.1922	2.0441	2.0441	3.5882	2.9212	2.0837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.933	B1	H4	B2	83.933
H3	B1	H4	96.067	H3	B1	H5	108.969
H3	B1	H6	108.969	H3	B2	H4	96.067
H3	B2	H7	108.969	H3	B2	H8	108.969
H4	B1	H5	108.969	H4	B1	H6	108.969
H4	B2	H7	108.969	H4	B2	H8	108.969
H5	B1	H6	121.832	H7	B2	H8	121.832

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: wB97X-D/6-31G**

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	-0.022
2	B	-0.022
3	H	0.046
4	H	0.046
5	H	-0.012
6	H	-0.012
7	H	-0.012
8	H	-0.012

<r²>	33.080
(<r²>)^1/2	5.752

All results from a given calculation for B2H6 (Diborane)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)