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	hartrees
Energy at 0K	-53.219741
Energy at 298.15K	-53.225532
HF Energy	-53.219741
Nuclear repulsion energy	31.695629

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	2546	2542	0.00	317.72	0.07	0.12
2	A_g	2096	2092	0.00	81.50	0.05	0.10
3	A_g	1152	1150	0.00	7.48	0.60	0.75
4	A_g	762	760	0.00	19.63	0.15	0.27
5	A_u	814	812	0.00	0.00	0.00	0.00
6	B_1g	2623	2618	0.00	129.94	0.75	0.86
7	B_1g	907	905	0.00	0.42	0.75	0.86
8	B_1u	1927	1924	7.31	0.00	0.00	0.00
9	B_1u	957	955	20.55	0.00	0.00	0.00
10	B_2g	1787	1784	0.00	3.57	0.75	0.86
11	B_2g	855	853	0.00	0.01	0.75	0.86
12	B_2u	2642	2637	173.50	0.00	0.00	0.00
13	B_2u	906	904	0.25	0.00	0.00	0.00
14	B_2u	340	339	16.07	0.00	0.00	0.00
15	B_3g	967	965	0.00	5.84	0.75	0.86
16	B_3u	2534	2529	145.43	0.00	0.00	0.00
17	B_3u	1645	1642	430.57	0.00	0.00	0.00
18	B_3u	1146	1144	76.82	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.895	0.000	0.000
B2	-0.895	0.000	0.000
H3	0.000	0.000	0.986
H4	0.000	0.000	-0.986
H5	1.477	1.051	0.000
H6	1.477	-1.051	0.000
H7	-1.477	1.051	0.000
H8	-1.477	-1.051	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7902	1.3316	1.3316	1.2018	1.2018	2.5950	2.5950
B2	1.7902		1.3316	1.3316	2.5950	2.5950	1.2018	1.2018
H3	1.3316	1.3316		1.9718	2.0640	2.0640	2.0640	2.0640
H4	1.3316	1.3316	1.9718		2.0640	2.0640	2.0640	2.0640
H5	1.2018	2.5950	2.0640	2.0640		2.1027	2.9548	3.6266
H6	1.2018	2.5950	2.0640	2.0640	2.1027		3.6266	2.9548
H7	2.5950	1.2018	2.0640	2.0640	2.9548	3.6266		2.1027
H8	2.5950	1.2018	2.0640	2.0640	3.6266	2.9548	2.1027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.472	B1	H4	B2	84.472
H3	B1	H4	95.528	H3	B1	H5	109.008
H3	B1	H6	109.008	H3	B2	H4	95.528
H3	B2	H7	109.008	H3	B2	H8	109.008
H4	B1	H5	109.008	H4	B1	H6	109.008
H4	B2	H7	109.008	H4	B2	H8	109.008
H5	B1	H6	122.037	H7	B2	H8	122.037

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: BLYP/aug-cc-pVDZ

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	-3.173
2	B	-3.173
3	H	1.027
4	H	1.027
5	H	1.073
6	H	1.073
7	H	1.073
8	H	1.073

<r²>	34.124
(<r²>)^1/2	5.842

All results from a given calculation for B2H6 (Diborane)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)