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	hartrees
Energy at 0K	-52.861815
Energy at 298.15K	-52.867618
HF Energy	-52.861815
Nuclear repulsion energy	31.866797

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	2610	2489	0.00	210.08	0.11	0.19
2	A_g	2141	2041	0.00	88.58	0.09	0.17
3	A_g	1156	1103	0.00	15.51	0.74	0.85
4	A_g	796	759	0.00	17.17	0.24	0.38
5	A_u	864	823	0.00	0.00	0.00	0.00
6	B_1g	2700	2575	0.00	92.36	0.75	0.86
7	B_1g	886	845	0.00	1.60	0.75	0.86
8	B_1u	1960	1869	7.04	0.00	0.00	0.00
9	B_1u	969	924	7.14	0.00	0.00	0.00
10	B_2g	1833	1748	0.00	4.36	0.75	0.86
11	B_2g	881	840	0.00	2.70	0.75	0.86
12	B_2u	2714	2588	112.85	0.00	0.00	0.00
13	B_2u	887	846	0.08	0.00	0.00	0.00
14	B_2u	331	315	11.64	0.00	0.00	0.00
15	B_3g	1034	986	0.00	36.27	0.75	0.86
16	B_3u	2600	2479	103.87	0.00	0.00	0.00
17	B_3u	1669	1592	350.00	0.00	0.00	0.00
18	B_3u	1162	1108	52.40	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.885	0.000	0.000
B2	-0.885	0.000	0.000
H3	0.000	0.000	0.991
H4	0.000	0.000	-0.991
H5	1.463	1.051	0.000
H6	1.463	-1.051	0.000
H7	-1.463	1.051	0.000
H8	-1.463	-1.051	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7692	1.3285	1.3285	1.1996	1.1996	2.5720	2.5720
B2	1.7692		1.3285	1.3285	2.5720	2.5720	1.1996	1.1996
H3	1.3285	1.3285		1.9822	2.0560	2.0560	2.0560	2.0560
H4	1.3285	1.3285	1.9822		2.0560	2.0560	2.0560	2.0560
H5	1.1996	2.5720	2.0560	2.0560		2.1020	2.9258	3.6026
H6	1.1996	2.5720	2.0560	2.0560	2.1020		3.6026	2.9258
H7	2.5720	1.1996	2.0560	2.0560	2.9258	3.6026		2.1020
H8	2.5720	1.1996	2.0560	2.0560	3.6026	2.9258	2.1020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.501	B1	H4	B2	83.501
H3	B1	H4	96.499	H3	B1	H5	108.724
H3	B1	H6	108.724	H3	B2	H4	96.499
H3	B2	H7	108.724	H3	B2	H8	108.724
H4	B1	H5	108.724	H4	B1	H6	108.724
H4	B2	H7	108.724	H4	B2	H8	108.724
H5	B1	H6	122.359	H7	B2	H8	122.359

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBEPBE/3-21G*

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	-0.338
2	B	-0.338
3	H	0.138
4	H	0.138
5	H	0.100
6	H	0.100
7	H	0.100
8	H	0.100

<r²>	33.583
(<r²>)^1/2	5.795

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)