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	hartrees
Energy at 0K	-53.208243
Energy at 298.15K	-53.214167
HF Energy	-53.208243
Nuclear repulsion energy	32.068584

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	2670	2546	0.00	220.03	0.12	0.22
2	A_g	2203	2101	0.00	95.07	0.09	0.16
3	A_g	1205	1149	0.00	17.32	0.72	0.84
4	A_g	814	777	0.00	17.53	0.22	0.36
5	A_u	872	832	0.00	0.00	0.00	0.00
6	B_1g	2755	2627	0.00	102.52	0.75	0.86
7	B_1g	951	907	0.00	2.18	0.75	0.86
8	B_1u	2015	1922	14.56	0.00	0.00	0.00
9	B_1u	1005	958	10.73	0.00	0.00	0.00
10	B_2g	1887	1799	0.00	5.89	0.75	0.86
11	B_2g	906	865	0.00	5.99	0.75	0.86
12	B_2u	2770	2641	180.37	0.00	0.00	0.00
13	B_2u	978	933	1.02	0.00	0.00	0.00
14	B_2u	374	357	10.10	0.00	0.00	0.00
15	B_3g	1063	1014	0.00	45.28	0.75	0.86
16	B_3u	2655	2532	141.10	0.00	0.00	0.00
17	B_3u	1732	1652	462.94	0.00	0.00	0.00
18	B_3u	1206	1150	69.50	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.884	0.000	0.000
B2	-0.884	0.000	0.000
H3	0.000	0.000	0.976
H4	0.000	0.000	-0.976
H5	1.463	1.036	0.000
H6	1.463	-1.036	0.000
H7	-1.463	1.036	0.000
H8	-1.463	-1.036	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7688	1.3173	1.3173	1.1867	1.1867	2.5660	2.5660
B2	1.7688		1.3173	1.3173	2.5660	2.5660	1.1867	1.1867
H3	1.3173	1.3173		1.9526	2.0414	2.0414	2.0414	2.0414
H4	1.3173	1.3173	1.9526		2.0414	2.0414	2.0414	2.0414
H5	1.1867	2.5660	2.0414	2.0414		2.0721	2.9262	3.5856
H6	1.1867	2.5660	2.0414	2.0414	2.0721		3.5856	2.9262
H7	2.5660	1.1867	2.0414	2.0414	2.9262	3.5856		2.0721
H8	2.5660	1.1867	2.0414	2.0414	3.5856	2.9262	2.0721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.343	B1	H4	B2	84.343
H3	B1	H4	95.657	H3	B1	H5	109.111
H3	B1	H6	109.111	H3	B2	H4	95.657
H3	B2	H7	109.111	H3	B2	H8	109.111
H4	B1	H5	109.111	H4	B1	H6	109.111
H4	B2	H7	109.111	H4	B2	H8	109.111
H5	B1	H6	121.626	H7	B2	H8	121.626

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B1B95/6-31G

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	-0.082
2	B	-0.082
3	H	0.047
4	H	0.047
5	H	0.017
6	H	0.017
7	H	0.017
8	H	0.017

<r²>	33.172
(<r²>)^1/2	5.760

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)