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	hartrees
Energy at 0K	-53.267438
Energy at 298.15K	-53.273232
HF Energy	-53.267438
Nuclear repulsion energy	31.872970

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	2557	2520	0.00	273.96	0.12	0.21
2	A_g	2113	2083	0.00	78.40	0.08	0.14
3	A_g	1166	1149	0.00	11.29	0.68	0.81
4	A_g	770	759	0.00	18.44	0.18	0.30
5	A_u	827	815	0.00	0.00	0.00	0.00
6	B_1g	2633	2596	0.00	128.19	0.75	0.86
7	B_1g	915	902	0.00	0.97	0.75	0.86
8	B_1u	1963	1935	7.35	0.00	0.00	0.00
9	B_1u	969	955	16.93	0.00	0.00	0.00
10	B_2g	1816	1790	0.00	3.90	0.75	0.86
11	B_2g	871	859	0.00	3.90	0.75	0.86
12	B_2u	2648	2611	193.29	0.00	0.00	0.00
13	B_2u	907	894	0.15	0.00	0.00	0.00
14	B_2u	327	323	15.89	0.00	0.00	0.00
15	B_3g	980	966	0.00	30.11	0.75	0.86
16	B_3u	2545	2508	156.46	0.00	0.00	0.00
17	B_3u	1651	1627	425.51	0.00	0.00	0.00
18	B_3u	1158	1141	76.96	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.889	0.000	0.000
B2	-0.889	0.000	0.000
H3	0.000	0.000	0.985
H4	0.000	0.000	-0.985
H5	1.466	1.046	0.000
H6	1.466	-1.046	0.000
H7	-1.466	1.046	0.000
H8	-1.466	-1.046	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7785	1.3270	1.3270	1.1944	1.1944	2.5773	2.5773
B2	1.7785		1.3270	1.3270	2.5773	2.5773	1.1944	1.1944
H3	1.3270	1.3270		1.9700	2.0528	2.0528	2.0528	2.0528
H4	1.3270	1.3270	1.9700		2.0528	2.0528	2.0528	2.0528
H5	1.1944	2.5773	2.0528	2.0528		2.0914	2.9328	3.6021
H6	1.1944	2.5773	2.0528	2.0528	2.0914		3.6021	2.9328
H7	2.5773	1.1944	2.0528	2.0528	2.9328	3.6021		2.0914
H8	2.5773	1.1944	2.0528	2.0528	3.6021	2.9328	2.0914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.151	B1	H4	B2	84.151
H3	B1	H4	95.849	H3	B1	H5	108.893
H3	B1	H6	108.893	H3	B2	H4	95.849
H3	B2	H7	108.893	H3	B2	H8	108.893
H4	B1	H5	108.893	H4	B1	H6	108.893
H4	B2	H7	108.893	H4	B2	H8	108.893
H5	B1	H6	122.210	H7	B2	H8	122.210

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B97D3/6-311G**

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	-0.114
2	B	-0.114
3	H	0.090
4	H	0.090
5	H	0.012
6	H	0.012
7	H	0.012
8	H	0.012

<r²>	33.624
(<r²>)^1/2	5.799

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)