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	hartrees
Energy at 0K	-53.245645
Energy at 298.15K	-53.251484
HF Energy	-53.245645
Nuclear repulsion energy	32.019786

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	2569	2560	0.00	326.22	0.06	0.12
2	A_g	2131	2123	0.00	82.06	0.05	0.10
3	A_g	1176	1172	0.00	7.23	0.58	0.73
4	A_g	775	772	0.00	18.50	0.15	0.25
5	A_u	832	829	0.00	0.00	0.00	0.00
6	B_1g	2641	2632	0.00	126.83	0.75	0.86
7	B_1g	921	918	0.00	0.46	0.75	0.86
8	B_1u	1948	1942	6.33	0.00	0.00	0.00
9	B_1u	971	968	22.36	0.00	0.00	0.00
10	B_2g	1810	1804	0.00	3.48	0.75	0.86
11	B_2g	874	871	0.00	0.02	0.75	0.86
12	B_2u	2656	2647	172.08	0.00	0.00	0.00
13	B_2u	927	924	0.22	0.00	0.00	0.00
14	B_2u	351	349	16.56	0.00	0.00	0.00
15	B_3g	985	982	0.00	5.61	0.75	0.86
16	B_3u	2557	2549	142.23	0.00	0.00	0.00
17	B_3u	1670	1664	415.30	0.00	0.00	0.00
18	B_3u	1170	1166	75.15	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.885	0.000	0.000
B2	-0.885	0.000	0.000
H3	0.000	0.000	0.977
H4	0.000	0.000	-0.977
H5	1.465	1.040	0.000
H6	1.465	-1.040	0.000
H7	-1.465	1.040	0.000
H8	-1.465	-1.040	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7699	1.3182	1.3182	1.1903	1.1903	2.5694	2.5694
B2	1.7699		1.3182	1.3182	2.5694	2.5694	1.1903	1.1903
H3	1.3182	1.3182		1.9540	2.0447	2.0447	2.0447	2.0447
H4	1.3182	1.3182	1.9540		2.0447	2.0447	2.0447	2.0447
H5	1.1903	2.5694	2.0447	2.0447		2.0791	2.9295	3.5924
H6	1.1903	2.5694	2.0447	2.0447	2.0791		3.5924	2.9295
H7	2.5694	1.1903	2.0447	2.0447	2.9295	3.5924		2.0791
H8	2.5694	1.1903	2.0447	2.0447	3.5924	2.9295	2.0791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.339	B1	H4	B2	84.339
H3	B1	H4	95.661	H3	B1	H5	109.087
H3	B1	H6	109.087	H3	B2	H4	95.661
H3	B2	H7	109.087	H3	B2	H8	109.087
H4	B1	H5	109.087	H4	B1	H6	109.087
H4	B2	H7	109.087	H4	B2	H8	109.087
H5	B1	H6	121.699	H7	B2	H8	121.699

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: BLYP/aug-cc-pVTZ

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	0.104
2	B	0.104
3	H	0.008
4	H	0.008
5	H	-0.056
6	H	-0.056
7	H	-0.056
8	H	-0.056

<r²>	33.561
(<r²>)^1/2	5.793

All results from a given calculation for B2H6 (Diborane)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)