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	hartrees
Energy at 0K	-53.146477
Energy at 298.15K	-53.152399
HF Energy	-52.835311
Nuclear repulsion energy	32.109629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2625	2546
2	A_g	2181	2115
3	A_g	1206	1170
4	A_g	815	790
5	A_u	855	829
6	B_1g	2702	2621
7	B_1g	940	912
8	B_1u	2011	1950
9	B_1u	996	966
10	B_2g	1897	1839
11	B_2g	894	867
12	B_2u	2717	2635
13	B_2u	976	946
14	B_2u	368	357
15	B_3g	1064	1032
16	B_3u	2608	2530
17	B_3u	1752	1699
18	B_3u	1195	1159

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	0.976
H4	0.000	0.000	-0.976
H5	1.454	1.042	0.000
H6	1.454	-1.042	0.000
H7	-1.454	1.042	0.000
H8	-1.454	-1.042	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7630	1.3153	1.3153	1.1887	1.1887	2.5575	2.5575
B2	1.7630		1.3153	1.3153	2.5575	2.5575	1.1887	1.1887
H3	1.3153	1.3153		1.9524	2.0379	2.0379	2.0379	2.0379
H4	1.3153	1.3153	1.9524		2.0379	2.0379	2.0379	2.0379
H5	1.1887	2.5575	2.0379	2.0379		2.0831	2.9086	3.5776
H6	1.1887	2.5575	2.0379	2.0379	2.0831		3.5776	2.9086
H7	2.5575	1.1887	2.0379	2.0379	2.9086	3.5776		2.0831
H8	2.5575	1.1887	2.0379	2.0379	3.5776	2.9086	2.0831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.163	B1	H4	B2	84.163
H3	B1	H4	95.837	H3	B1	H5	108.841
H3	B1	H6	108.841	H3	B2	H4	95.837
H3	B2	H7	108.841	H3	B2	H8	108.841
H4	B1	H5	108.841	H4	B1	H6	108.841
H4	B2	H7	108.841	H4	B2	H8	108.841
H5	B1	H6	122.384	H7	B2	H8	122.384

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: CCSD(T)/aug-cc-pVTZ

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(T)/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)