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	hartrees
Energy at 0K	-53.135966
Energy at 298.15K	-53.141887
HF Energy	-52.833423
Nuclear repulsion energy	32.123929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2619	2585
2	A_g	2186	2158
3	A_g	1209	1193
4	A_g	818	807
5	A_u	855	843
6	B_1g	2697	2662
7	B_1g	941	929
8	B_1u	2011	1985
9	B_1u	995	982
10	B_2g	1893	1869
11	B_2g	895	883
12	B_2u	2711	2676
13	B_2u	976	963
14	B_2u	370	365
15	B_3g	1059	1045
16	B_3u	2604	2570
17	B_3u	1749	1726
18	B_3u	1197	1181

Atom	x (Å)	y (Å)	z (Å)
B1	0.880	0.000	0.000
B2	-0.880	0.000	0.000
H3	0.000	0.000	0.977
H4	0.000	0.000	-0.977
H5	1.455	1.040	0.000
H6	1.455	-1.040	0.000
H7	-1.455	1.040	0.000
H8	-1.455	-1.040	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7608	1.3149	1.3149	1.1883	1.1883	2.5563	2.5563
B2	1.7608		1.3149	1.3149	2.5563	2.5563	1.1883	1.1883
H3	1.3149	1.3149		1.9534	2.0377	2.0377	2.0377	2.0377
H4	1.3149	1.3149	1.9534		2.0377	2.0377	2.0377	2.0377
H5	1.1883	2.5563	2.0377	2.0377		2.0807	2.9094	3.5768
H6	1.1883	2.5563	2.0377	2.0377	2.0807		3.5768	2.9094
H7	2.5563	1.1883	2.0377	2.0377	2.9094	3.5768		2.0807
H8	2.5563	1.1883	2.0377	2.0377	3.5768	2.9094	2.0807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.063	B1	H4	B2	84.063
H3	B1	H4	95.937	H3	B1	H5	108.879
H3	B1	H6	108.879	H3	B2	H4	95.937
H3	B2	H7	108.879	H3	B2	H8	108.879
H4	B1	H5	108.879	H4	B1	H6	108.879
H4	B2	H7	108.879	H4	B2	H8	108.879
H5	B1	H6	122.199	H7	B2	H8	122.199

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)