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	hartrees
Energy at 0K	-52.622705
Energy at 298.15K	-52.628533
HF Energy	-52.622705
Nuclear repulsion energy	32.049625

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	3052	2682	0.00	59.98	0.17	0.29
2	A_g	2362	2076	0.00	35.77	0.24	0.38
3	A_g	1340	1178	0.00	17.33	0.74	0.85
4	A_g	852	749	0.00	11.30	0.42	0.59
5	A_u	939	825	0.00	0.00	0.00	0.00
6	B_1g	3205	2817	0.00	42.98	0.75	0.86
7	B_1g	1025	901	0.00	7.12	0.75	0.86
8	B_1u	2250	1977	0.59	0.00	0.00	0.00
9	B_1u	1102	969	43.87	0.00	0.00	0.00
10	B_2g	1879	1651	0.00	8.97	0.75	0.86
11	B_2g	934	821	0.00	0.43	0.75	0.86
12	B_2u	3207	2819	1.60	0.00	0.00	0.00
13	B_2u	1063	934	0.01	0.00	0.00	0.00
14	B_2u	367	322	19.99	0.00	0.00	0.00
15	B_3g	1205	1059	0.00	17.09	0.75	0.86
16	B_3u	3050	2681	9.75	0.00	0.00	0.00
17	B_3u	1704	1498	571.17	0.00	0.00	0.00
18	B_3u	1331	1170	99.01	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.896	0.000	0.000
B2	-0.896	0.000	0.000
H3	0.000	0.000	0.990
H4	0.000	0.000	-0.990
H5	1.456	1.021	0.000
H6	1.456	-1.021	0.000
H7	-1.456	1.021	0.000
H8	-1.456	-1.021	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7913	1.3353	1.3353	1.1649	1.1649	2.5642	2.5642
B2	1.7913		1.3353	1.3353	2.5642	2.5642	1.1649	1.1649
H3	1.3353	1.3353		1.9807	2.0358	2.0358	2.0358	2.0358
H4	1.3353	1.3353	1.9807		2.0358	2.0358	2.0358	2.0358
H5	1.1649	2.5642	2.0358	2.0358		2.0421	2.9129	3.5574
H6	1.1649	2.5642	2.0358	2.0358	2.0421		3.5574	2.9129
H7	2.5642	1.1649	2.0358	2.0358	2.9129	3.5574		2.0421
H8	2.5642	1.1649	2.0358	2.0358	3.5574	2.9129	2.0421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.251	B1	H4	B2	84.251
H3	B1	H4	95.749	H3	B1	H5	108.839
H3	B1	H6	108.839	H3	B2	H4	95.749
H3	B2	H7	108.839	H3	B2	H8	108.839
H4	B1	H5	108.839	H4	B1	H6	108.839
H4	B2	H7	108.839	H4	B2	H8	108.839
H5	B1	H6	122.445	H7	B2	H8	122.445

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: mPW1PW91/STO-3G

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	-0.014
2	B	-0.014
3	H	0.038
4	H	0.038
5	H	-0.012
6	H	-0.012
7	H	-0.012
8	H	-0.012

<r²>	32.608
(<r²>)^1/2	5.710

All results from a given calculation for B2H6 (Diborane)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)