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	hartrees
Energy at 0K	-53.278685
Energy at 298.15K	-53.284490
HF Energy	-53.278685
Nuclear repulsion energy	31.958365

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	2561	2561	0.00	327.74	0.06	0.12
2	A_g	2123	2123	0.00	83.76	0.05	0.10
3	A_g	1172	1172	0.00	6.84	0.59	0.74
4	A_g	774	774	0.00	18.88	0.14	0.25
5	A_u	828	828	0.00	0.00	0.00	0.00
6	B_1g	2634	2634	0.00	126.78	0.75	0.86
7	B_1g	918	918	0.00	0.45	0.75	0.86
8	B_1u	1976	1976	6.26	0.00	0.00	0.00
9	B_1u	969	969	22.58	0.00	0.00	0.00
10	B_2g	1828	1828	0.00	3.04	0.75	0.86
11	B_2g	875	875	0.00	0.03	0.75	0.86
12	B_2u	2650	2650	188.29	0.00	0.00	0.00
13	B_2u	911	911	0.31	0.00	0.00	0.00
14	B_2u	333	333	16.13	0.00	0.00	0.00
15	B_3g	978	978	0.00	5.53	0.75	0.86
16	B_3u	2549	2549	154.13	0.00	0.00	0.00
17	B_3u	1666	1666	413.68	0.00	0.00	0.00
18	B_3u	1166	1166	76.51	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	0.982
H4	0.000	0.000	-0.982
H5	1.464	1.043	0.000
H6	1.464	-1.043	0.000
H7	-1.464	1.043	0.000
H8	-1.464	-1.043	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7714	1.3225	1.3225	1.1929	1.1929	2.5711	2.5711
B2	1.7714		1.3225	1.3225	2.5711	2.5711	1.1929	1.1929
H3	1.3225	1.3225		1.9641	2.0486	2.0486	2.0486	2.0486
H4	1.3225	1.3225	1.9641		2.0486	2.0486	2.0486	2.0486
H5	1.1929	2.5711	2.0486	2.0486		2.0864	2.9286	3.5958
H6	1.1929	2.5711	2.0486	2.0486	2.0864		3.5958	2.9286
H7	2.5711	1.1929	2.0486	2.0486	2.9286	3.5958		2.0864
H8	2.5711	1.1929	2.0486	2.0486	3.5958	2.9286	2.0864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.096	B1	H4	B2	84.096
H3	B1	H4	95.904	H3	B1	H5	108.955
H3	B1	H6	108.955	H3	B2	H4	95.904
H3	B2	H7	108.955	H3	B2	H8	108.955
H4	B1	H5	108.955	H4	B1	H6	108.955
H4	B2	H7	108.955	H4	B2	H8	108.955
H5	B1	H6	121.975	H7	B2	H8	121.975

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B97D3/aug-cc-pVQZ

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	0.446
2	B	0.446
3	H	0.018
4	H	0.018
5	H	-0.232
6	H	-0.232
7	H	-0.232
8	H	-0.232

<r²>	33.510
(<r²>)^1/2	5.789

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)