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	hartrees
Energy at 0K	-53.090408
Energy at 298.15K	-53.096297
HF Energy	-52.817018
Nuclear repulsion energy	31.686297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2603	2603
2	A_g	2158	2158
3	A_g	1190	1190
4	A_g	801	801
5	A_u	832	832
6	B_1g	2679	2679
7	B_1g	923	923
8	B_1u	1978	1978
9	B_1u	982	982
10	B_2g	1871	1871
11	B_2g	875	875
12	B_2u	2696	2696
13	B_2u	962	962
14	B_2u	366	366
15	B_3g	1050	1050
16	B_3u	2587	2587
17	B_3u	1740	1740
18	B_3u	1174	1174

Atom	x (Å)	y (Å)	z (Å)
B1	0.896	0.000	0.000
B2	-0.896	0.000	0.000
H3	0.000	0.000	0.984
H4	0.000	0.000	-0.984
H5	1.473	1.055	0.000
H6	1.473	-1.055	0.000
H7	-1.473	1.055	0.000
H8	-1.473	-1.055	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7929	1.3308	1.3308	1.2029	1.2029	2.5942	2.5942
B2	1.7929		1.3308	1.3308	2.5942	2.5942	1.2029	1.2029
H3	1.3308	1.3308		1.9671	2.0621	2.0621	2.0621	2.0621
H4	1.3308	1.3308	1.9671		2.0621	2.0621	2.0621	2.0621
H5	1.2029	2.5942	2.0621	2.0621		2.1110	2.9466	3.6248
H6	1.2029	2.5942	2.0621	2.0621	2.1110		3.6248	2.9466
H7	2.5942	1.2029	2.0621	2.0621	2.9466	3.6248		2.1110
H8	2.5942	1.2029	2.0621	2.0621	3.6248	2.9466	2.1110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.694	B1	H4	B2	84.694
H3	B1	H4	95.306	H3	B1	H5	108.848
H3	B1	H6	108.848	H3	B2	H4	95.306
H3	B2	H7	108.848	H3	B2	H8	108.848
H4	B1	H5	108.848	H4	B1	H6	108.848
H4	B2	H7	108.848	H4	B2	H8	108.848
H5	B1	H6	122.683	H7	B2	H8	122.683

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: QCISD(TQ)/aug-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: QCISD(TQ)/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)