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	hartrees
Energy at 0K	-53.136483
Energy at 298.15K	-53.142402
HF Energy	-52.833415
Nuclear repulsion energy	32.122961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2618	2618
2	A_g	2185	2185
3	A_g	1207	1207
4	A_g	816	816
5	A_u	853	853
6	B_1g	2696	2696
7	B_1g	940	940
8	B_1u	2011	2011
9	B_1u	994	994
10	B_2g	1891	1891
11	B_2g	893	893
12	B_2u	2710	2710
13	B_2u	975	975
14	B_2u	371	371
15	B_3g	1058	1058
16	B_3u	2603	2603
17	B_3u	1749	1749
18	B_3u	1196	1196

Atom	x (Å)	y (Å)	z (Å)
B1	0.881	0.000	0.000
B2	-0.881	0.000	0.000
H3	0.000	0.000	0.977
H4	0.000	0.000	-0.977
H5	1.455	1.041	0.000
H6	1.455	-1.041	0.000
H7	-1.455	1.041	0.000
H8	-1.455	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7613	1.3150	1.3150	1.1884	1.1884	2.5567	2.5567
B2	1.7613		1.3150	1.3150	2.5567	2.5567	1.1884	1.1884
H3	1.3150	1.3150		1.9531	2.0378	2.0378	2.0378	2.0378
H4	1.3150	1.3150	1.9531		2.0378	2.0378	2.0378	2.0378
H5	1.1884	2.5567	2.0378	2.0378		2.0811	2.9094	3.5771
H6	1.1884	2.5567	2.0378	2.0378	2.0811		3.5771	2.9094
H7	2.5567	1.1884	2.0378	2.0378	2.9094	3.5771		2.0811
H8	2.5567	1.1884	2.0378	2.0378	3.5771	2.9094	2.0811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.087	B1	H4	B2	84.087
H3	B1	H4	95.913	H3	B1	H5	108.875
H3	B1	H6	108.875	H3	B2	H4	95.913
H3	B2	H7	108.875	H3	B2	H8	108.875
H4	B1	H5	108.875	H4	B1	H6	108.875
H4	B2	H7	108.875	H4	B2	H8	108.875
H5	B1	H6	122.230	H7	B2	H8	122.230

All results from a given calculation for B₂H₆ (Diborane)

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

States and conformations

All results from a given calculation for B₂H₆ (Diborane)