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	hartrees
Energy at 0K	-53.278828
Energy at 298.15K	-53.284763
HF Energy	-53.278828
Nuclear repulsion energy	31.955366

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	2669	2568	0.00	231.77	0.12	0.21
2	A_g	2187	2104	0.00	95.93	0.09	0.17
3	A_g	1217	1171	0.00	17.13	0.72	0.84
4	A_g	795	765	0.00	17.92	0.22	0.36
5	A_u	873	840	0.00	0.00	0.00	0.00
6	B_1g	2753	2649	0.00	107.62	0.75	0.86
7	B_1g	959	923	0.00	2.14	0.75	0.86
8	B_1u	1971	1896	25.87	0.00	0.00	0.00
9	B_1u	1017	978	12.84	0.00	0.00	0.00
10	B_2g	1862	1791	0.00	5.76	0.75	0.86
11	B_2g	886	852	0.00	5.60	0.75	0.86
12	B_2u	2769	2664	200.46	0.00	0.00	0.00
13	B_2u	1007	969	2.43	0.00	0.00	0.00
14	B_2u	383	369	9.07	0.00	0.00	0.00
15	B_3g	1082	1041	0.00	46.04	0.75	0.86
16	B_3u	2655	2554	146.41	0.00	0.00	0.00
17	B_3u	1723	1658	505.86	0.00	0.00	0.00
18	B_3u	1215	1169	89.97	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.893	0.000	0.000
B2	-0.893	0.000	0.000
H3	0.000	0.000	0.972
H4	0.000	0.000	-0.972
H5	1.468	1.037	0.000
H6	1.468	-1.037	0.000
H7	-1.468	1.037	0.000
H8	-1.468	-1.037	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7862	1.3203	1.3203	1.1863	1.1863	2.5793	2.5793
B2	1.7862		1.3203	1.3203	2.5793	2.5793	1.1863	1.1863
H3	1.3203	1.3203		1.9449	2.0440	2.0440	2.0440	2.0440
H4	1.3203	1.3203	1.9449		2.0440	2.0440	2.0440	2.0440
H5	1.1863	2.5793	2.0440	2.0440		2.0750	2.9367	3.5958
H6	1.1863	2.5793	2.0440	2.0440	2.0750		3.5958	2.9367
H7	2.5793	1.1863	2.0440	2.0440	2.9367	3.5958		2.0750
H8	2.5793	1.1863	2.0440	2.0440	3.5958	2.9367	2.0750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	85.128	B1	H4	B2	85.128
H3	B1	H4	94.872	H3	B1	H5	109.148
H3	B1	H6	109.148	H3	B2	H4	94.872
H3	B2	H7	109.148	H3	B2	H8	109.148
H4	B1	H5	109.148	H4	B1	H6	109.148
H4	B2	H7	109.148	H4	B2	H8	109.148
H5	B1	H6	121.986	H7	B2	H8	121.986

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: TPSSh/6-31G

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	-0.050
2	B	-0.050
3	H	0.036
4	H	0.036
5	H	0.007
6	H	0.007
7	H	0.007
8	H	0.007

<r²>	33.415
(<r²>)^1/2	5.781

All results from a given calculation for B2H6 (Diborane)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)