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	hartrees
Energy at 0K	-53.225779
Energy at 298.15K	-53.231579
HF Energy	-53.225779
Nuclear repulsion energy	31.896026

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	2633	2531	0.00	275.16	0.11	0.20
2	A_g	2197	2111	0.00	89.07	0.07	0.13
3	A_g	1172	1126	0.00	10.04	0.73	0.85
4	A_g	811	780	0.00	18.78	0.19	0.32
5	A_u	833	801	0.00	0.00	0.00	0.00
6	B_1g	2718	2612	0.00	116.29	0.75	0.86
7	B_1g	908	873	0.00	1.51	0.75	0.86
8	B_1u	2050	1970	7.79	0.00	0.00	0.00
9	B_1u	971	933	16.56	0.00	0.00	0.00
10	B_2g	1890	1816	0.00	4.20	0.75	0.86
11	B_2g	882	848	0.00	3.87	0.75	0.86
12	B_2u	2732	2626	176.96	0.00	0.00	0.00
13	B_2u	904	869	0.00	0.00	0.00	0.00
14	B_2u	314	302	15.69	0.00	0.00	0.00
15	B_3g	995	956	0.00	29.07	0.75	0.86
16	B_3u	2617	2515	157.44	0.00	0.00	0.00
17	B_3u	1729	1662	425.19	0.00	0.00	0.00
18	B_3u	1159	1114	63.61	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.885	0.000	0.000
B2	-0.885	0.000	0.000
H3	0.000	0.000	0.987
H4	0.000	0.000	-0.987
H5	1.464	1.049	0.000
H6	1.464	-1.049	0.000
H7	-1.464	1.049	0.000
H8	-1.464	-1.049	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7693	1.3257	1.3257	1.1983	1.1983	2.5722	2.5722
B2	1.7693		1.3257	1.3257	2.5722	2.5722	1.1983	1.1983
H3	1.3257	1.3257		1.9746	2.0539	2.0539	2.0539	2.0539
H4	1.3257	1.3257	1.9746		2.0539	2.0539	2.0539	2.0539
H5	1.1983	2.5722	2.0539	2.0539		2.0981	2.9279	3.6020
H6	1.1983	2.5722	2.0539	2.0539	2.0981		3.6020	2.9279
H7	2.5722	1.1983	2.0539	2.0539	2.9279	3.6020		2.0981
H8	2.5722	1.1983	2.0539	2.0539	3.6020	2.9279	2.0981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.724	B1	H4	B2	83.724
H3	B1	H4	96.276	H3	B1	H5	108.819
H3	B1	H6	108.819	H3	B2	H4	96.276
H3	B2	H7	108.819	H3	B2	H8	108.819
H4	B1	H5	108.819	H4	B1	H6	108.819
H4	B2	H7	108.819	H4	B2	H8	108.819
H5	B1	H6	122.186	H7	B2	H8	122.186

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B1B95/cc-pVDZ

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	-0.088
2	B	-0.088
3	H	0.103
4	H	0.103
5	H	-0.008
6	H	-0.008
7	H	-0.008
8	H	-0.008

<r²>	33.331
(<r²>)^1/2	5.773

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)