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	hartrees
Energy at 0K	-53.172679
Energy at 298.15K	-53.178417
HF Energy	-53.172679
Nuclear repulsion energy	31.926528

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	2576	2550	0.00	215.53	0.12	0.21
2	A_g	2147	2125	0.00	66.43	0.08	0.15
3	A_g	1154	1142	0.00	14.52	0.71	0.83
4	A_g	794	786	0.00	16.80	0.20	0.34
5	A_u	824	815	0.00	0.00	0.00	0.00
6	B_1g	2656	2629	0.00	106.89	0.75	0.86
7	B_1g	906	896	0.00	2.27	0.75	0.86
8	B_1u	2000	1979	4.75	0.00	0.00	0.00
9	B_1u	958	948	21.20	0.00	0.00	0.00
10	B_2g	1842	1823	0.00	3.34	0.75	0.86
11	B_2g	874	865	0.00	1.13	0.75	0.86
12	B_2u	2670	2642	130.33	0.00	0.00	0.00
13	B_2u	870	861	0.14	0.00	0.00	0.00
14	B_2u	299	296	18.59	0.00	0.00	0.00
15	B_3g	942	932	0.00	18.59	0.75	0.86
16	B_3u	2565	2539	132.40	0.00	0.00	0.00
17	B_3u	1674	1657	333.99	0.00	0.00	0.00
18	B_3u	1150	1138	56.45	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.882	0.000	0.000
B2	-0.882	0.000	0.000
H3	0.000	0.000	0.987
H4	0.000	0.000	-0.987
H5	1.465	1.048	0.000
H6	1.465	-1.048	0.000
H7	-1.465	1.048	0.000
H8	-1.465	-1.048	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7649	1.3242	1.3242	1.1985	1.1985	2.5703	2.5703
B2	1.7649		1.3242	1.3242	2.5703	2.5703	1.1985	1.1985
H3	1.3242	1.3242		1.9745	2.0536	2.0536	2.0536	2.0536
H4	1.3242	1.3242	1.9745		2.0536	2.0536	2.0536	2.0536
H5	1.1985	2.5703	2.0536	2.0536		2.0952	2.9293	3.6015
H6	1.1985	2.5703	2.0536	2.0536	2.0952		3.6015	2.9293
H7	2.5703	1.1985	2.0536	2.0536	2.9293	3.6015		2.0952
H8	2.5703	1.1985	2.0536	2.0536	3.6015	2.9293	2.0952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.584	B1	H4	B2	83.584
H3	B1	H4	96.416	H3	B1	H5	108.888
H3	B1	H6	108.888	H3	B2	H4	96.416
H3	B2	H7	108.888	H3	B2	H8	108.888
H4	B1	H5	108.888	H4	B1	H6	108.888
H4	B2	H7	108.888	H4	B2	H8	108.888
H5	B1	H6	121.876	H7	B2	H8	121.876

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.165
2	B	-0.165
3	H	0.167
4	H	0.167
5	H	-0.001
6	H	-0.001
7	H	-0.001
8	H	-0.001

<r²>	33.191
(<r²>)^1/2	5.761

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)