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	hartrees
Energy at 0K	-52.820864
Energy at 298.15K	-52.826909
HF Energy	-52.820864
Nuclear repulsion energy	32.049580

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	2726	2465	0.00	261.51	0.12	0.22
2	A_g	2280	2062	0.00	89.62	0.10	0.18
3	A_g	1298	1174	0.00	10.51	0.72	0.84
4	A_g	829	750	0.00	18.11	0.20	0.33
5	A_u	892	807	0.00	0.00	0.50	0.67
6	B_1g	2795	2527	0.00	116.60	0.75	0.86
7	B_1g	997	902	0.00	1.45	0.75	0.86
8	B_1u	2045	1849	56.54	0.00	0.00	0.00
9	B_1u	1065	963	23.93	0.00	0.00	0.00
10	B_2g	1915	1732	0.00	7.57	0.75	0.86
11	B_2g	903	817	0.00	4.23	0.75	0.86
12	B_2u	2811	2542	287.61	0.00	0.00	0.00
13	B_2u	1111	1005	11.25	0.00	0.00	0.00
14	B_2u	415	375	11.40	0.00	0.00	0.00
15	B_3g	1173	1061	0.00	29.21	0.75	0.86
16	B_3u	2706	2447	194.53	0.00	0.00	0.00
17	B_3u	1805	1632	768.71	0.00	0.00	0.00
18	B_3u	1280	1158	137.41	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	0.971
H4	0.000	0.000	-0.971
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		1.7769	1.3164	1.3164	1.1851	1.1851	2.5700	2.5700
B2	1.7769		1.3164	1.3164	2.5700	2.5700	1.1851	1.1851
H3	1.3164	1.3164		1.9428	2.0393	2.0393	2.0393	2.0393
H4	1.3164	1.3164	1.9428		2.0393	2.0393	2.0393	2.0393
H5	1.1851	2.5700	2.0393	2.0393		2.0726	2.9267	3.5862
H6	1.1851	2.5700	2.0393	2.0393	2.0726		3.5862	2.9267
H7	2.5700	1.1851	2.0393	2.0393	2.9267	3.5862		2.0726
H8	2.5700	1.1851	2.0393	2.0393	3.5862	2.9267	2.0726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.894	B1	H4	B2	84.894
H3	B1	H4	95.106	H3	B1	H5	109.111
H3	B1	H6	109.111	H3	B2	H4	95.106
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	121.961	H7	B2	H8	121.961

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HF/6-31+G**

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	0.105
2	B	0.105
3	H	-0.036
4	H	-0.036
5	H	-0.035
6	H	-0.035
7	H	-0.035
8	H	-0.035

<r²>	33.578
(<r²>)^1/2	5.795

All results from a given calculation for B2H6 (Diborane)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)