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	hartrees
Energy at 0K	-53.271984
Energy at 298.15K	-53.277784
HF Energy	-53.271984
Nuclear repulsion energy	31.963800

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	2528	0.00	309.51	0.07	0.13
2	A_g	2120	2092	0.00	81.22	0.05	0.10
3	A_g	1170	1155	0.00	6.16	0.63	0.77
4	A_g	773	763	0.00	19.03	0.15	0.25
5	A_u	827	816	0.00	0.00	0.00	0.00
6	B_1g	2635	2601	0.00	125.96	0.75	0.86
7	B_1g	916	904	0.00	0.57	0.75	0.86
8	B_1u	1970	1945	6.21	0.00	0.00	0.00
9	B_1u	968	956	22.48	0.00	0.00	0.00
10	B_2g	1824	1800	0.00	2.92	0.75	0.86
11	B_2g	873	861	0.00	0.03	0.75	0.86
12	B_2u	2650	2616	185.76	0.00	0.00	0.00
13	B_2u	906	894	0.28	0.00	0.00	0.00
14	B_2u	331	326	16.05	0.00	0.00	0.00
15	B_3g	973	961	0.00	5.48	0.75	0.86
16	B_3u	2549	2516	153.54	0.00	0.00	0.00
17	B_3u	1660	1638	414.33	0.00	0.00	0.00
18	B_3u	1164	1149	76.98	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		1.7717	1.3224	1.3224	1.1923	1.1923	2.5708	2.5708
B2	1.7717		1.3224	1.3224	2.5708	2.5708	1.1923	1.1923
H3	1.3224	1.3224		1.9636	2.0481	2.0481	2.0481	2.0481
H4	1.3224	1.3224	1.9636		2.0481	2.0481	2.0481	2.0481
H5	1.1923	2.5708	2.0481	2.0481		2.0855	2.9281	3.5948
H6	1.1923	2.5708	2.0481	2.0481	2.0855		3.5948	2.9281
H7	2.5708	1.1923	2.0481	2.0481	2.9281	3.5948		2.0855
H8	2.5708	1.1923	2.0481	2.0481	3.5948	2.9281	2.0855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.118	B1	H4	B2	84.118
H3	B1	H4	95.882	H3	B1	H5	108.957
H3	B1	H6	108.957	H3	B2	H4	95.882
H3	B2	H7	108.957	H3	B2	H8	108.957
H4	B1	H5	108.957	H4	B1	H6	108.957
H4	B2	H7	108.957	H4	B2	H8	108.957
H5	B1	H6	121.983	H7	B2	H8	121.983

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B97D3/6-311+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	-0.345
2	B	-0.345
3	H	0.219
4	H	0.219
5	H	0.063
6	H	0.063
7	H	0.063
8	H	0.063

<r²>	33.508
(<r²>)^1/2	5.789

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)