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	hartrees
Energy at 0K	-53.160116
Energy at 298.15K	-53.166029
HF Energy	-52.839081
Nuclear repulsion energy	32.161446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2626	2524
2	A_g	2189	2104
3	A_g	1206	1159
4	A_g	817	785
5	A_u	853	820
6	B_1g	2704	2600
7	B_1g	939	903
8	B_1u	2019	1941
9	B_1u	993	955
10	B_2g	1900	1827
11	B_2g	894	860
12	B_2u	2718	2613
13	B_2u	968	931
14	B_2u	367	353
15	B_3g	1055	1015
16	B_3u	2611	2510
17	B_3u	1756	1688
18	B_3u	1196	1150

Atom	x (Å)	y (Å)	z (Å)
B1	0.879	0.000	0.000
B2	-0.879	0.000	0.000
H3	0.000	0.000	0.976
H4	0.000	0.000	-0.976
H5	1.452	1.040	0.000
H6	1.452	-1.040	0.000
H7	-1.452	1.040	0.000
H8	-1.452	-1.040	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7583	1.3135	1.3135	1.1876	1.1876	2.5528	2.5528
B2	1.7583		1.3135	1.3135	2.5528	2.5528	1.1876	1.1876
H3	1.3135	1.3135		1.9517	2.0354	2.0354	2.0354	2.0354
H4	1.3135	1.3135	1.9517		2.0354	2.0354	2.0354	2.0354
H5	1.1876	2.5528	2.0354	2.0354		2.0805	2.9042	3.5725
H6	1.1876	2.5528	2.0354	2.0354	2.0805		3.5725	2.9042
H7	2.5528	1.1876	2.0354	2.0354	2.9042	3.5725		2.0805
H8	2.5528	1.1876	2.0354	2.0354	3.5725	2.9042	2.0805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.031	B1	H4	B2	84.031
H3	B1	H4	95.969	H3	B1	H5	108.839
H3	B1	H6	108.839	H3	B2	H4	95.969
H3	B2	H7	108.839	H3	B2	H8	108.839
H4	B1	H5	108.839	H4	B1	H6	108.839
H4	B2	H7	108.839	H4	B2	H8	108.839
H5	B1	H6	122.309	H7	B2	H8	122.309

All results from a given calculation for B₂H₆ (Diborane)

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

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-pVQZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)