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	hartrees
Energy at 0K	-53.242033
Energy at 298.15K	-53.247859
HF Energy	-53.242033
Nuclear repulsion energy	31.968886

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	2567	2560	0.00	275.73	0.11	0.19
2	A_g	2132	2127	0.00	79.50	0.08	0.14
3	A_g	1174	1171	0.00	12.43	0.68	0.81
4	A_g	774	772	0.00	18.27	0.20	0.33
5	A_u	831	829	0.00	0.00	0.00	0.00
6	B_1g	2641	2634	0.00	109.63	0.75	0.86
7	B_1g	920	918	0.00	1.82	0.75	0.86
8	B_1u	1951	1946	7.11	0.00	0.00	0.00
9	B_1u	969	967	18.27	0.00	0.00	0.00
10	B_2g	1807	1803	0.00	5.13	0.75	0.86
11	B_2g	872	869	0.00	2.02	0.75	0.86
12	B_2u	2656	2650	180.43	0.00	0.00	0.00
13	B_2u	924	921	0.23	0.00	0.00	0.00
14	B_2u	346	345	16.22	0.00	0.00	0.00
15	B_3g	988	986	0.00	15.87	0.75	0.86
16	B_3u	2555	2548	144.29	0.00	0.00	0.00
17	B_3u	1667	1663	423.71	0.00	0.00	0.00
18	B_3u	1168	1165	73.26	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.886	0.000	0.000
B2	-0.886	0.000	0.000
H3	0.000	0.000	0.979
H4	0.000	0.000	-0.979
H5	1.467	1.042	0.000
H6	1.467	-1.042	0.000
H7	-1.467	1.042	0.000
H8	-1.467	-1.042	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7726	1.3203	1.3203	1.1924	1.1924	2.5732	2.5732
B2	1.7726		1.3203	1.3203	2.5732	2.5732	1.1924	1.1924
H3	1.3203	1.3203		1.9572	2.0479	2.0479	2.0479	2.0479
H4	1.3203	1.3203	1.9572		2.0479	2.0479	2.0479	2.0479
H5	1.1924	2.5732	2.0479	2.0479		2.0833	2.9332	3.5978
H6	1.1924	2.5732	2.0479	2.0479	2.0833		3.5978	2.9332
H7	2.5732	1.1924	2.0479	2.0479	2.9332	3.5978		2.0833
H8	2.5732	1.1924	2.0479	2.0479	3.5978	2.9332	2.0833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.332	B1	H4	B2	84.332
H3	B1	H4	95.668	H3	B1	H5	109.069
H3	B1	H6	109.069	H3	B2	H4	95.668
H3	B2	H7	109.069	H3	B2	H8	109.069
H4	B1	H5	109.069	H4	B1	H6	109.069
H4	B2	H7	109.069	H4	B2	H8	109.069
H5	B1	H6	121.754	H7	B2	H8	121.754

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: BLYP/TZVP

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	-0.077
2	B	-0.077
3	H	0.066
4	H	0.066
5	H	0.006
6	H	0.006
7	H	0.006
8	H	0.006

<r²>	33.642
(<r²>)^1/2	5.800

All results from a given calculation for B2H6 (Diborane)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)