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	hartrees
Energy at 0K	-52.815987
Energy at 298.15K	-52.821990
HF Energy	-52.815987
Nuclear repulsion energy	31.754622

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	2715	2465	0.00	277.14	0.11	0.20
2	A_g	2248	2041	0.00	95.65	0.09	0.17
3	A_g	1277	1160	0.00	8.10	0.75	0.86
4	A_g	822	746	0.00	20.07	0.19	0.31
5	A_u	873	793	0.00	0.00	0.60	0.75
6	B_1g	2791	2534	0.00	113.27	0.75	0.86
7	B_1g	978	888	0.00	1.04	0.75	0.86
8	B_1u	2028	1841	52.20	0.00	0.00	0.00
9	B_1u	1051	954	22.61	0.00	0.00	0.00
10	B_2g	1879	1707	0.00	6.79	0.75	0.86
11	B_2g	879	798	0.00	3.26	0.75	0.86
12	B_2u	2805	2547	267.96	0.00	0.00	0.00
13	B_2u	1076	977	4.28	0.00	0.00	0.00
14	B_2u	396	360	13.62	0.00	0.00	0.00
15	B_3g	1142	1037	0.00	33.48	0.75	0.86
16	B_3u	2693	2445	201.56	0.00	0.00	0.00
17	B_3u	1771	1608	762.23	0.00	0.00	0.00
18	B_3u	1256	1140	127.79	0.00	0.75	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.897	0.000	0.000
B2	-0.897	0.000	0.000
H3	0.000	0.000	0.983
H4	0.000	0.000	-0.983
H5	1.474	1.046	0.000
H6	1.474	-1.046	0.000
H7	-1.474	1.046	0.000
H8	-1.474	-1.046	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7943	1.3310	1.3310	1.1943	1.1943	2.5917	2.5917
B2	1.7943		1.3310	1.3310	2.5917	2.5917	1.1943	1.1943
H3	1.3310	1.3310		1.9663	2.0575	2.0575	2.0575	2.0575
H4	1.3310	1.3310	1.9663		2.0575	2.0575	2.0575	2.0575
H5	1.1943	2.5917	2.0575	2.0575		2.0912	2.9486	3.6149
H6	1.1943	2.5917	2.0575	2.0575	2.0912		3.6149	2.9486
H7	2.5917	1.1943	2.0575	2.0575	2.9486	3.6149		2.0912
H8	2.5917	1.1943	2.0575	2.0575	3.6149	2.9486	2.0912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.763	B1	H4	B2	84.763
H3	B1	H4	95.237	H3	B1	H5	109.010
H3	B1	H6	109.010	H3	B2	H4	95.237
H3	B2	H7	109.010	H3	B2	H8	109.010
H4	B1	H5	109.010	H4	B1	H6	109.010
H4	B2	H7	109.010	H4	B2	H8	109.010
H5	B1	H6	122.206	H7	B2	H8	122.206

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HF/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	0.031
2	B	0.031
3	H	0.029
4	H	0.029
5	H	-0.030
6	H	-0.030
7	H	-0.030
8	H	-0.030

<r²>	33.928
(<r²>)^1/2	5.825

All results from a given calculation for B2H6 (Diborane)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)