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	hartrees
Energy at 0K	-53.285307
Energy at 298.15K	-53.291199
HF Energy	-53.285307
Nuclear repulsion energy	32.135536

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	2616	2501	0.00	274.34	0.09	0.17
2	A_g	2184	2088	0.00	78.55	0.06	0.11
3	A_g	1204	1151	0.00	7.52	0.74	0.85
4	A_g	814	778	0.00	19.28	0.16	0.28
5	A_u	854	817	0.00	0.00	0.47	0.64
6	B_1g	2692	2574	0.00	111.64	0.75	0.86
7	B_1g	939	897	0.00	0.70	0.75	0.86
8	B_1u	2027	1938	6.79	0.00	0.00	0.00
9	B_1u	989	946	21.61	0.00	0.75	0.86
10	B_2g	1883	1800	0.00	3.36	0.75	0.86
11	B_2g	908	868	0.00	0.60	0.75	0.86
12	B_2u	2706	2587	169.40	0.00	0.00	0.00
13	B_2u	948	907	0.23	0.00	0.00	0.00
14	B_2u	350	334	17.28	0.00	0.00	0.00
15	B_3g	1031	986	0.00	15.54	0.75	0.86
16	B_3u	2601	2487	145.90	0.00	0.00	0.00
17	B_3u	1709	1634	463.58	0.00	0.00	0.00
18	B_3u	1196	1144	64.89	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.878	0.000	0.000
B2	-0.878	0.000	0.000
H3	0.000	0.000	0.980
H4	0.000	0.000	-0.980
H5	1.457	1.038	0.000
H6	1.457	-1.038	0.000
H7	-1.457	1.038	0.000
H8	-1.457	-1.038	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7559	1.3158	1.3158	1.1889	1.1889	2.5553	2.5553
B2	1.7559		1.3158	1.3158	2.5553	2.5553	1.1889	1.1889
H3	1.3158	1.3158		1.9602	2.0399	2.0399	2.0399	2.0399
H4	1.3158	1.3158	1.9602		2.0399	2.0399	2.0399	2.0399
H5	1.1889	2.5553	2.0399	2.0399		2.0769	2.9136	3.5781
H6	1.1889	2.5553	2.0399	2.0399	2.0769		3.5781	2.9136
H7	2.5553	1.1889	2.0399	2.0399	2.9136	3.5781		2.0769
H8	2.5553	1.1889	2.0399	2.0399	3.5781	2.9136	2.0769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.706	B1	H4	B2	83.706
H3	B1	H4	96.294	H3	B1	H5	108.957
H3	B1	H6	108.957	H3	B2	H4	96.294
H3	B2	H7	108.957	H3	B2	H8	108.957
H4	B1	H5	108.957	H4	B1	H6	108.957
H4	B2	H7	108.957	H4	B2	H8	108.957
H5	B1	H6	121.728	H7	B2	H8	121.728

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.285
2	B	-0.285
3	H	0.136
4	H	0.136
5	H	0.074
6	H	0.074
7	H	0.074
8	H	0.074

<r²>	33.156
(<r²>)^1/2	5.758

All results from a given calculation for B2H6 (Diborane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)