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	hartrees
Energy at 0K	-53.294723
Energy at 298.15K	-53.300605
HF Energy	-53.294723
Nuclear repulsion energy	32.064423

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	2642	2538	0.00	211.35	0.12	0.22
2	A_g	2196	2110	0.00	73.19	0.10	0.19
3	A_g	1211	1163	0.00	14.73	0.72	0.84
4	A_g	803	771	0.00	16.03	0.23	0.37
5	A_u	850	816	0.00	0.00	0.00	0.00
6	B_1g	2720	2613	0.00	102.40	0.75	0.86
7	B_1g	944	907	0.00	2.14	0.75	0.86
8	B_1u	2009	1930	19.72	0.00	0.00	0.00
9	B_1u	998	959	21.36	0.00	0.00	0.00
10	B_2g	1858	1785	0.00	5.53	0.75	0.86
11	B_2g	890	855	0.00	3.73	0.75	0.86
12	B_2u	2733	2626	173.42	0.00	0.00	0.00
13	B_2u	963	925	0.56	0.00	0.00	0.00
14	B_2u	358	344	14.29	0.00	0.00	0.00
15	B_3g	1036	995	0.00	35.10	0.75	0.86
16	B_3u	2629	2526	144.67	0.00	0.00	0.00
17	B_3u	1720	1653	448.73	0.00	0.00	0.00
18	B_3u	1205	1157	73.75	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	0.975
H4	0.000	0.000	-0.975
H5	1.462	1.039	0.000
H6	1.462	-1.039	0.000
H7	-1.462	1.039	0.000
H8	-1.462	-1.039	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7673	1.3159	1.3159	1.1892	1.1892	2.5655	2.5655
B2	1.7673		1.3159	1.3159	2.5655	2.5655	1.1892	1.1892
H3	1.3159	1.3159		1.9503	2.0416	2.0416	2.0416	2.0416
H4	1.3159	1.3159	1.9503		2.0416	2.0416	2.0416	2.0416
H5	1.1892	2.5655	2.0416	2.0416		2.0781	2.9241	3.5873
H6	1.1892	2.5655	2.0416	2.0416	2.0781		3.5873	2.9241
H7	2.5655	1.1892	2.0416	2.0416	2.9241	3.5873		2.0781
H8	2.5655	1.1892	2.0416	2.0416	3.5873	2.9241	2.0781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.365	B1	H4	B2	84.365
H3	B1	H4	95.635	H3	B1	H5	109.062
H3	B1	H6	109.062	H3	B2	H4	95.635
H3	B2	H7	109.062	H3	B2	H8	109.062
H4	B1	H5	109.062	H4	B1	H6	109.062
H4	B2	H7	109.062	H4	B2	H8	109.062
H5	B1	H6	121.795	H7	B2	H8	121.795

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3LYP/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	0.016
2	B	0.016
3	H	0.044
4	H	0.044
5	H	-0.030
6	H	-0.030
7	H	-0.030
8	H	-0.030

<r²>	33.094
(<r²>)^1/2	5.753

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)