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	hartrees
Energy at 0K	-53.197954
Energy at 298.15K	-53.203786
HF Energy	-53.197954
Nuclear repulsion energy	32.103495

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	2635	2522	0.00	210.22	0.12	0.21
2	A_g	2197	2103	0.00	69.45	0.08	0.15
3	A_g	1192	1141	0.00	12.73	0.72	0.84
4	A_g	821	786	0.00	17.18	0.20	0.33
5	A_u	847	811	0.00	0.00	0.00	0.00
6	B_1g	2717	2600	0.00	101.91	0.75	0.86
7	B_1g	929	889	0.00	1.87	0.75	0.86
8	B_1u	2043	1955	7.21	0.00	0.00	0.00
9	B_1u	985	942	22.94	0.00	0.00	0.00
10	B_2g	1891	1810	0.00	3.79	0.75	0.86
11	B_2g	896	857	0.00	1.13	0.75	0.86
12	B_2u	2730	2613	137.67	0.00	0.00	0.00
13	B_2u	914	875	0.01	0.00	0.00	0.00
14	B_2u	324	310	18.04	0.00	0.00	0.00
15	B_3g	998	955	0.00	19.40	0.75	0.86
16	B_3u	2622	2509	139.32	0.00	0.00	0.00
17	B_3u	1724	1650	394.21	0.00	0.00	0.00
18	B_3u	1184	1133	61.35	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.877	0.000	0.000
B2	-0.877	0.000	0.000
H3	0.000	0.000	0.983
H4	0.000	0.000	-0.983
H5	1.456	1.042	0.000
H6	1.456	-1.042	0.000
H7	-1.456	1.042	0.000
H8	-1.456	-1.042	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7546	1.3175	1.3175	1.1918	1.1918	2.5555	2.5555
B2	1.7546		1.3175	1.3175	2.5555	2.5555	1.1918	1.1918
H3	1.3175	1.3175		1.9660	2.0426	2.0426	2.0426	2.0426
H4	1.3175	1.3175	1.9660		2.0426	2.0426	2.0426	2.0426
H5	1.1918	2.5555	2.0426	2.0426		2.0834	2.9125	3.5810
H6	1.1918	2.5555	2.0426	2.0426	2.0834		3.5810	2.9125
H7	2.5555	1.1918	2.0426	2.0426	2.9125	3.5810		2.0834
H8	2.5555	1.1918	2.0426	2.0426	3.5810	2.9125	2.0834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.495	B1	H4	B2	83.495
H3	B1	H4	96.505	H3	B1	H5	108.874
H3	B1	H6	108.874	H3	B2	H4	96.505
H3	B2	H7	108.874	H3	B2	H8	108.874
H4	B1	H5	108.874	H4	B1	H6	108.874
H4	B2	H7	108.874	H4	B2	H8	108.874
H5	B1	H6	121.868	H7	B2	H8	121.868

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.180
2	B	-0.180
3	H	0.164
4	H	0.164
5	H	0.008
6	H	0.008
7	H	0.008
8	H	0.008

<r²>	32.926
(<r²>)^1/2	5.738

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)