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	hartrees
Energy at 0K	-52.836227
Energy at 298.15K	-52.842261
HF Energy	-52.836227
Nuclear repulsion energy	32.047690

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	2702	2449	0.00	274.55	0.09	0.16
2	A_g	2242	2032	0.00	76.73	0.08	0.14
3	A_g	1296	1175	0.00	5.77	0.74	0.85
4	A_g	821	744	0.00	19.57	0.16	0.27
5	A_u	889	806	0.00	0.00	0.18	0.30
6	B_1g	2769	2509	0.00	103.94	0.75	0.86
7	B_1g	992	899	0.00	0.80	0.75	0.86
8	B_1u	2018	1829	39.88	0.00	0.00	0.00
9	B_1u	1061	962	27.59	0.00	0.73	0.85
10	B_2g	1902	1724	0.00	4.80	0.75	0.86
11	B_2g	901	817	0.00	0.00	0.75	0.86
12	B_2u	2785	2524	250.69	0.00	0.00	0.00
13	B_2u	1093	990	3.95	0.00	0.00	0.00
14	B_2u	408	370	15.00	0.00	0.00	0.00
15	B_3g	1160	1052	0.00	9.11	0.75	0.86
16	B_3u	2682	2431	186.12	0.00	0.00	0.00
17	B_3u	1787	1620	724.94	0.00	0.00	0.00
18	B_3u	1277	1157	125.41	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.888	0.000	0.000
B2	-0.888	0.000	0.000
H3	0.000	0.000	0.975
H4	0.000	0.000	-0.975
H5	1.463	1.035	0.000
H6	1.463	-1.035	0.000
H7	-1.463	1.035	0.000
H8	-1.463	-1.035	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7765	1.3187	1.3187	1.1838	1.1838	2.5689	2.5689
B2	1.7765		1.3187	1.3187	2.5689	2.5689	1.1838	1.1838
H3	1.3187	1.3187		1.9493	2.0399	2.0399	2.0399	2.0399
H4	1.3187	1.3187	1.9493		2.0399	2.0399	2.0399	2.0399
H5	1.1838	2.5689	2.0399	2.0399		2.0700	2.9259	3.5841
H6	1.1838	2.5689	2.0399	2.0399	2.0700		3.5841	2.9259
H7	2.5689	1.1838	2.0399	2.0399	2.9259	3.5841		2.0700
H8	2.5689	1.1838	2.0399	2.0399	3.5841	2.9259	2.0700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.691	B1	H4	B2	84.691
H3	B1	H4	95.309	H3	B1	H5	109.086
H3	B1	H6	109.086	H3	B2	H4	95.309
H3	B2	H7	109.086	H3	B2	H8	109.086
H4	B1	H5	109.086	H4	B1	H6	109.086
H4	B2	H7	109.086	H4	B2	H8	109.086
H5	B1	H6	121.917	H7	B2	H8	121.917

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HF/Def2TZVPP

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	0.017
2	B	0.017
3	H	0.011
4	H	0.011
5	H	-0.014
6	H	-0.014
7	H	-0.014
8	H	-0.014

<r²>	33.497
(<r²>)^1/2	5.788

All results from a given calculation for B2H6 (Diborane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)