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	hartrees
Energy at 0K	-53.247016
Energy at 298.15K	-53.252873
HF Energy	-53.247016
Nuclear repulsion energy	32.271929

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	2632	2632	0.00	296.26	0.07	0.13
2	A_g	2198	2198	0.00	82.96	0.05	0.09
3	A_g	1195	1195	0.00	5.95	0.68	0.81
4	A_g	817	817	0.00	18.14	0.14	0.25
5	A_u	855	855	0.00	0.00	0.24	0.39
6	B_1g	2708	2708	0.00	116.96	0.75	0.86
7	B_1g	928	928	0.00	0.58	0.75	0.86
8	B_1u	2041	2041	5.35	0.00	0.00	0.00
9	B_1u	984	984	22.71	0.00	0.00	0.00
10	B_2g	1905	1905	0.00	3.21	0.75	0.86
11	B_2g	899	899	0.00	0.01	0.75	0.86
12	B_2u	2723	2723	169.74	0.00	0.00	0.00
13	B_2u	930	930	0.17	0.00	0.00	0.00
14	B_2u	332	332	16.22	0.00	0.00	0.00
15	B_3g	1018	1018	0.00	5.78	0.75	0.86
16	B_3u	2618	2618	146.33	0.00	0.00	0.00
17	B_3u	1744	1744	416.16	0.00	0.00	0.00
18	B_3u	1186	1186	67.15	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.874	0.000	0.000
B2	-0.874	0.000	0.000
H3	0.000	0.000	0.976
H4	0.000	0.000	-0.976
H5	1.449	1.035	0.000
H6	1.449	-1.035	0.000
H7	-1.449	1.035	0.000
H8	-1.449	-1.035	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7485	1.3101	1.3101	1.1842	1.1842	2.5437	2.5437
B2	1.7485		1.3101	1.3101	2.5437	2.5437	1.1842	1.1842
H3	1.3101	1.3101		1.9515	2.0308	2.0308	2.0308	2.0308
H4	1.3101	1.3101	1.9515		2.0308	2.0308	2.0308	2.0308
H5	1.1842	2.5437	2.0308	2.0308		2.0704	2.8986	3.5620
H6	1.1842	2.5437	2.0308	2.0308	2.0704		3.5620	2.8986
H7	2.5437	1.1842	2.0308	2.0308	2.8986	3.5620		2.0704
H8	2.5437	1.1842	2.0308	2.0308	3.5620	2.8986	2.0704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.717	B1	H4	B2	83.717
H3	B1	H4	96.283	H3	B1	H5	108.907
H3	B1	H6	108.907	H3	B2	H4	96.283
H3	B2	H7	108.907	H3	B2	H8	108.907
H4	B1	H5	108.907	H4	B1	H6	108.907
H4	B2	H7	108.907	H4	B2	H8	108.907
H5	B1	H6	121.896	H7	B2	H8	121.896

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B1B95/6-311+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	-0.466
2	B	-0.466
3	H	0.275
4	H	0.275
5	H	0.095
6	H	0.095
7	H	0.095
8	H	0.095

<r²>	32.923
(<r²>)^1/2	5.738

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)