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	hartrees
Energy at 0K	-53.105631
Energy at 298.15K	-53.111586
HF Energy	-52.824326
Nuclear repulsion energy	32.118907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2679	2533
2	A_g	2214	2094
3	A_g	1229	1162
4	A_g	828	782
5	A_u	865	818
6	B_1g	2761	2611
7	B_1g	955	903
8	B_1u	2039	1928	13.69
9	B_1u	1017	961	25.37
10	B_2g	1907	1803
11	B_2g	911	861
12	B_2u	2773	2622	132.93
13	B_2u	1009	954	0.56
14	B_2u	378	358	16.83
15	B_3g	1094	1034
16	B_3u	2665	2520	130.35
17	B_3u	1774	1678	497.15
18	B_3u	1216	1150	75.40

Atom	x (Å)	y (Å)	z (Å)
B1	0.882	0.000	0.000
B2	-0.882	0.000	0.000
H3	0.000	0.000	0.975
H4	0.000	0.000	-0.975
H5	1.456	1.039	0.000
H6	1.456	-1.039	0.000
H7	-1.456	1.039	0.000
H8	-1.456	-1.039	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7641	1.3147	1.3147	1.1872	1.1872	2.5585	2.5585
B2	1.7641		1.3147	1.3147	2.5585	2.5585	1.1872	1.1872
H3	1.3147	1.3147		1.9498	2.0372	2.0372	2.0372	2.0372
H4	1.3147	1.3147	1.9498		2.0372	2.0372	2.0372	2.0372
H5	1.1872	2.5585	2.0372	2.0372		2.0785	2.9118	3.5775
H6	1.1872	2.5585	2.0372	2.0372	2.0785		3.5775	2.9118
H7	2.5585	1.1872	2.0372	2.0372	2.9118	3.5775		2.0785
H8	2.5585	1.1872	2.0372	2.0372	3.5775	2.9118	2.0785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.274	B1	H4	B2	84.274
H3	B1	H4	95.726	H3	B1	H5	108.923
H3	B1	H6	108.923	H3	B2	H4	95.726
H3	B2	H7	108.923	H3	B2	H8	108.923
H4	B1	H5	108.923	H4	B1	H6	108.923
H4	B2	H7	108.923	H4	B2	H8	108.923
H5	B1	H6	122.187	H7	B2	H8	122.187

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: CCSD/6-31G(2df,p)

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: CCSD/6-31G(2df,p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)