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	hartrees
Energy at 0K	-53.083282
Energy at 298.15K	-53.089246
HF Energy	-52.820639
Nuclear repulsion energy	32.297475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2717	2531	0.00
2	A_g	2271	2115	0.00
3	A_g	1253	1168	0.00
4	A_g	843	785	0.00
5	A_u	871	811	0.00
6	B_1g	2798	2607	0.00
7	B_1g	970	904	0.00
8	B_1u	2091	1948	16.90
9	B_1u	1015	945	21.67
10	B_2g	1958	1824	0.00
11	B_2g	886	825	0.00
12	B_2u	2812	2619	200.22
13	B_2u	1015	946	4.91
14	B_2u	383	357	12.70
15	B_3g	1079	1005	0.00
16	B_3u	2701	2516	159.21
17	B_3u	1816	1692	536.81
18	B_3u	1244	1158	87.09

Atom	x (Å)	y (Å)	z (Å)
B1	0.877	0.000	0.000
B2	-0.877	0.000	0.000
H3	0.000	0.000	0.966
H4	0.000	0.000	-0.966
H5	1.450	1.034	0.000
H6	1.450	-1.034	0.000
H7	-1.450	1.034	0.000
H8	-1.450	-1.034	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7537	1.3047	1.3047	1.1826	1.1826	2.5466	2.5466
B2	1.7537		1.3047	1.3047	2.5466	2.5466	1.1826	1.1826
H3	1.3047	1.3047		1.9323	2.0264	2.0264	2.0264	2.0264
H4	1.3047	1.3047	1.9323		2.0264	2.0264	2.0264	2.0264
H5	1.1826	2.5466	2.0264	2.0264		2.0685	2.9006	3.5626
H6	1.1826	2.5466	2.0264	2.0264	2.0685		3.5626	2.9006
H7	2.5466	1.1826	2.0264	2.0264	2.9006	3.5626		2.0685
H8	2.5466	1.1826	2.0264	2.0264	3.5626	2.9006	2.0685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.452	B1	H4	B2	84.452
H3	B1	H4	95.548	H3	B1	H5	109.019
H3	B1	H6	109.019	H3	B2	H4	95.548
H3	B2	H7	109.019	H3	B2	H8	109.019
H4	B1	H5	109.019	H4	B1	H6	109.019
H4	B2	H7	109.019	H4	B2	H8	109.019
H5	B1	H6	121.986	H7	B2	H8	121.986

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP3=FULL/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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All results from a given calculation for B2H6 (Diborane)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)