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	hartrees
Energy at 0K	-53.159087
Energy at 298.15K	-53.165007
HF Energy	-52.838971
Nuclear repulsion energy	32.166866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2627	2548
2	A_g	2191	2125
3	A_g	1209	1172
4	A_g	818	793
5	A_u	854	829
6	B_1g	2705	2624
7	B_1g	942	913
8	B_1u	2020	1959
9	B_1u	994	964
10	B_2g	1902	1844
11	B_2g	897	870
12	B_2u	2719	2637
13	B_2u	973	944
14	B_2u	370	358
15	B_3g	1057	1025
16	B_3u	2612	2533
17	B_3u	1758	1705
18	B_3u	1199	1162

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	0.975
H4	0.000	0.000	-0.975
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		1.7580	1.3131	1.3131	1.1874	1.1874	2.5526	2.5526
B2	1.7580		1.3131	1.3131	2.5526	2.5526	1.1874	1.1874
H3	1.3131	1.3131		1.9510	2.0351	2.0351	2.0351	2.0351
H4	1.3131	1.3131	1.9510		2.0351	2.0351	2.0351	2.0351
H5	1.1874	2.5526	2.0351	2.0351		2.0799	2.9042	3.5722
H6	1.1874	2.5526	2.0351	2.0351	2.0799		3.5722	2.9042
H7	2.5526	1.1874	2.0351	2.0351	2.9042	3.5722		2.0799
H8	2.5526	1.1874	2.0351	2.0351	3.5722	2.9042	2.0799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.045	B1	H4	B2	84.045
H3	B1	H4	95.955	H3	B1	H5	108.850
H3	B1	H6	108.850	H3	B2	H4	95.955
H3	B2	H7	108.850	H3	B2	H8	108.850
H4	B1	H5	108.850	H4	B1	H6	108.850
H4	B2	H7	108.850	H4	B2	H8	108.850
H5	B1	H6	122.284	H7	B2	H8	122.284

All results from a given calculation for B₂H₆ (Diborane)

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

States and conformations

All results from a given calculation for B₂H₆ (Diborane)