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	hartrees
Energy at 0K	-53.089610
Energy at 298.15K	-53.095540
HF Energy	-52.817794
Nuclear repulsion energy	31.799944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2622	2622
2	A_g	2181	2181
3	A_g	1204	1204
4	A_g	813	813
5	A_u	845	845
6	B_1g	2699	2699
7	B_1g	936	936
8	B_1u	1998	1998	15.12
9	B_1u	997	997	26.08
10	B_2g	1891	1891
11	B_2g	888	888
12	B_2u	2714	2714	180.73
13	B_2u	984	984	2.24
14	B_2u	375	375	15.33
15	B_3g	1075	1075
16	B_3u	2606	2606	149.64
17	B_3u	1758	1758	542.77
18	B_3u	1191	1191	87.74

Atom	x (Å)	y (Å)	z (Å)
B1	0.892	0.000	0.000
B2	-0.892	0.000	0.000
H3	0.000	0.000	0.980
H4	0.000	0.000	-0.980
H5	1.470	1.051	0.000
H6	1.470	-1.051	0.000
H7	-1.470	1.051	0.000
H8	-1.470	-1.051	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7849	1.3253	1.3253	1.1994	1.1994	2.5860	2.5860
B2	1.7849		1.3253	1.3253	2.5860	2.5860	1.1994	1.1994
H3	1.3253	1.3253		1.9596	2.0559	2.0559	2.0559	2.0559
H4	1.3253	1.3253	1.9596		2.0559	2.0559	2.0559	2.0559
H5	1.1994	2.5860	2.0559	2.0559		2.1019	2.9408	3.6147
H6	1.1994	2.5860	2.0559	2.0559	2.1019		3.6147	2.9408
H7	2.5860	1.1994	2.0559	2.0559	2.9408	3.6147		2.1019
H8	2.5860	1.1994	2.0559	2.0559	3.6147	2.9408	2.1019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.655	B1	H4	B2	84.655
H3	B1	H4	95.345	H3	B1	H5	108.934
H3	B1	H6	108.934	H3	B2	H4	95.345
H3	B2	H7	108.934	H3	B2	H8	108.934
H4	B1	H5	108.934	H4	B1	H6	108.934
H4	B2	H7	108.934	H4	B2	H8	108.934
H5	B1	H6	122.385	H7	B2	H8	122.385

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: CCSD=FULL/daug-cc-pVDZ

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=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)