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	hartrees
Energy at 0K	-53.184985
Energy at 298.15K	-53.190732
HF Energy	-53.184985
Nuclear repulsion energy	32.046216

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	2558	2537	0.00	307.16	0.07	0.13
2	A_g	2138	2120	0.00	85.63	0.04	0.08
3	A_g	1151	1141	0.00	6.63	0.63	0.77
4	A_g	794	787	0.00	18.32	0.14	0.25
5	A_u	827	820	0.00	0.00	0.00	0.00
6	B_1g	2633	2611	0.00	126.14	0.75	0.86
7	B_1g	905	898	0.00	0.52	0.75	0.86
8	B_1u	1990	1974	1.65	0.00	0.00	0.00
9	B_1u	951	943	19.29	0.00	0.00	0.00
10	B_2g	1840	1825	0.00	3.06	0.75	0.86
11	B_2g	875	867	0.00	0.01	0.75	0.86
12	B_2u	2648	2626	149.97	0.00	0.00	0.00
13	B_2u	865	858	0.00	0.00	0.00	0.00
14	B_2u	305	302	17.65	0.00	0.00	0.00
15	B_3g	934	926	0.00	5.38	0.75	0.86
16	B_3u	2546	2525	133.91	0.00	0.00	0.00
17	B_3u	1666	1652	344.84	0.00	0.00	0.00
18	B_3u	1146	1136	56.63	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.878	0.000	0.000
B2	-0.878	0.000	0.000
H3	0.000	0.000	0.986
H4	0.000	0.000	-0.986
H5	1.460	1.044	0.000
H6	1.460	-1.044	0.000
H7	-1.460	1.044	0.000
H8	-1.460	-1.044	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7555	1.3197	1.3197	1.1951	1.1951	2.5599	2.5599
B2	1.7555		1.3197	1.3197	2.5599	2.5599	1.1951	1.1951
H3	1.3197	1.3197		1.9710	2.0473	2.0473	2.0473	2.0473
H4	1.3197	1.3197	1.9710		2.0473	2.0473	2.0473	2.0473
H5	1.1951	2.5599	2.0473	2.0473		2.0878	2.9193	3.5890
H6	1.1951	2.5599	2.0473	2.0473	2.0878		3.5890	2.9193
H7	2.5599	1.1951	2.0473	2.0473	2.9193	3.5890		2.0878
H8	2.5599	1.1951	2.0473	2.0473	3.5890	2.9193	2.0878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.380	B1	H4	B2	83.380
H3	B1	H4	96.620	H3	B1	H5	108.895
H3	B1	H6	108.895	H3	B2	H4	96.620
H3	B2	H7	108.895	H3	B2	H8	108.895
H4	B1	H5	108.895	H4	B1	H6	108.895
H4	B2	H7	108.895	H4	B2	H8	108.895
H5	B1	H6	121.727	H7	B2	H8	121.727

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-0.349
2	B	-0.349
3	H	0.229
4	H	0.229
5	H	0.060
6	H	0.060
7	H	0.060
8	H	0.060

<r²>	33.339
(<r²>)^1/2	5.774

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)