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	hartrees
Energy at 0K	-53.244768
Energy at 298.15K	-53.250645
HF Energy	-53.244768
Nuclear repulsion energy	32.175070

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	2678	2550	0.00	196.42	0.12	0.21
2	A_g	2204	2099	0.00	78.31	0.10	0.18
3	A_g	1209	1151	0.00	13.17	0.72	0.84
4	A_g	815	776	0.00	17.82	0.20	0.33
5	A_u	857	816	0.00	0.00	0.17	0.29
6	B_1g	2764	2633	0.00	89.90	0.75	0.86
7	B_1g	933	889	0.00	2.52	0.75	0.86
8	B_1u	2037	1940	14.83	0.00	0.00	0.00
9	B_1u	1001	953	26.14	0.00	0.00	0.00
10	B_2g	1903	1813	0.00	3.80	0.75	0.86
11	B_2g	886	844	0.00	1.22	0.75	0.86
12	B_2u	2776	2644	136.07	0.00	0.00	0.00
13	B_2u	959	913	0.28	0.00	0.00	0.00
14	B_2u	342	326	16.61	0.00	0.00	0.00
15	B_3g	1054	1004	0.00	21.90	0.75	0.86
16	B_3u	2665	2538	136.66	0.00	0.00	0.00
17	B_3u	1743	1660	495.34	0.00	0.00	0.00
18	B_3u	1200	1143	75.20	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.880	0.000	0.000
B2	-0.880	0.000	0.000
H3	0.000	0.000	0.975
H4	0.000	0.000	-0.975
H5	1.453	1.038	0.000
H6	1.453	-1.038	0.000
H7	-1.453	1.038	0.000
H8	-1.453	-1.038	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7592	1.3131	1.3131	1.1856	1.1856	2.5529	2.5529
B2	1.7592		1.3131	1.3131	2.5529	2.5529	1.1856	1.1856
H3	1.3131	1.3131		1.9501	2.0344	2.0344	2.0344	2.0344
H4	1.3131	1.3131	1.9501		2.0344	2.0344	2.0344	2.0344
H5	1.1856	2.5529	2.0344	2.0344		2.0755	2.9058	3.5710
H6	1.1856	2.5529	2.0344	2.0344	2.0755		3.5710	2.9058
H7	2.5529	1.1856	2.0344	2.0344	2.9058	3.5710		2.0755
H8	2.5529	1.1856	2.0344	2.0344	3.5710	2.9058	2.0755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.107	B1	H4	B2	84.107
H3	B1	H4	95.893	H3	B1	H5	108.900
H3	B1	H6	108.900	H3	B2	H4	95.893
H3	B2	H7	108.900	H3	B2	H8	108.900
H4	B1	H5	108.900	H4	B1	H6	108.900
H4	B2	H7	108.900	H4	B2	H8	108.900
H5	B1	H6	122.161	H7	B2	H8	122.161

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: M06-2X/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	-0.087
2	B	-0.087
3	H	0.124
4	H	0.124
5	H	-0.018
6	H	-0.018
7	H	-0.018
8	H	-0.018

<r²>	32.901
(<r²>)^1/2	5.736

All results from a given calculation for B2H6 (Diborane)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)