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	hartrees
Energy at 0K	-53.184897
Energy at 298.15K	-53.190651
HF Energy	-53.184897
Nuclear repulsion energy	31.996118

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	2560	2531	0.00	275.37	0.11	0.20
2	A_g	2145	2121	0.00	84.13	0.06	0.12
3	A_g	1151	1138	0.00	12.79	0.67	0.80
4	A_g	795	786	0.00	17.95	0.19	0.32
5	A_u	829	819	0.00	0.00	0.14	0.00
6	B_1g	2638	2608	0.00	111.26	0.75	0.86
7	B_1g	907	896	0.00	1.72	0.75	0.86
8	B_1u	2000	1978	1.39	0.00	0.00	0.00
9	B_1u	952	941	13.21	0.00	0.00	0.00
10	B_2g	1844	1823	0.00	4.43	0.75	0.86
11	B_2g	878	868	0.00	2.59	0.75	0.86
12	B_2u	2653	2623	154.22	0.00	0.00	0.00
13	B_2u	870	860	0.03	0.00	0.00	0.00
14	B_2u	304	301	17.49	0.00	0.00	0.00
15	B_3g	946	935	0.00	15.35	0.75	0.86
16	B_3u	2548	2519	135.11	0.00	0.00	0.00
17	B_3u	1671	1652	351.07	0.00	0.00	0.00
18	B_3u	1146	1133	54.27	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.879	0.000	0.000
B2	-0.879	0.000	0.000
H3	0.000	0.000	0.987
H4	0.000	0.000	-0.987
H5	1.461	1.046	0.000
H6	1.461	-1.046	0.000
H7	-1.461	1.046	0.000
H8	-1.461	-1.046	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7578	1.3216	1.3216	1.1975	1.1975	2.5636	2.5636
B2	1.7578		1.3216	1.3216	2.5636	2.5636	1.1975	1.1975
H3	1.3216	1.3216		1.9739	2.0505	2.0505	2.0505	2.0505
H4	1.3216	1.3216	1.9739		2.0505	2.0505	2.0505	2.0505
H5	1.1975	2.5636	2.0505	2.0505		2.0924	2.9229	3.5947
H6	1.1975	2.5636	2.0505	2.0505	2.0924		3.5947	2.9229
H7	2.5636	1.1975	2.0505	2.0505	2.9229	3.5947		2.0924
H8	2.5636	1.1975	2.0505	2.0505	3.5947	2.9229	2.0924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.371	B1	H4	B2	83.371
H3	B1	H4	96.629	H3	B1	H5	108.877
H3	B1	H6	108.877	H3	B2	H4	96.629
H3	B2	H7	108.877	H3	B2	H8	108.877
H4	B1	H5	108.877	H4	B1	H6	108.877
H4	B2	H7	108.877	H4	B2	H8	108.877
H5	B1	H6	121.781	H7	B2	H8	121.781

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.204
2	B	-0.204
3	H	0.115
4	H	0.115
5	H	0.044
6	H	0.044
7	H	0.044
8	H	0.044

<r²>	33.408
(<r²>)^1/2	5.780

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)