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	hartrees
Energy at 0K	-53.183902
Energy at 298.15K	-53.189847
HF Energy	-52.836048
Nuclear repulsion energy	32.242828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2644	2644
2	A_g	2192	2192
3	A_g	1220	1220
4	A_g	822	822
5	A_u	865	865
6	B_1g	2715	2715
7	B_1g	950	950
8	B_1u	2009	2009
9	B_1u	1003	1003
10	B_2g	1896	1896
11	B_2g	908	908
12	B_2u	2729	2729
13	B_2u	991	991
14	B_2u	381	381
15	B_3g	1075	1075
16	B_3u	2628	2628
17	B_3u	1758	1758
18	B_3u	1210	1210

Atom	x (Å)	y (Å)	z (Å)
B1	0.877	0.000	0.000
B2	-0.877	0.000	0.000
H3	0.000	0.000	0.972
H4	0.000	0.000	-0.972
H5	1.451	1.037	0.000
H6	1.451	-1.037	0.000
H7	-1.451	1.037	0.000
H8	-1.451	-1.037	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7546	1.3090	1.3090	1.1847	1.1847	2.5483	2.5483
B2	1.7546		1.3090	1.3090	2.5483	2.5483	1.1847	1.1847
H3	1.3090	1.3090		1.9430	2.0305	2.0305	2.0305	2.0305
H4	1.3090	1.3090	1.9430		2.0305	2.0305	2.0305	2.0305
H5	1.1847	2.5483	2.0305	2.0305		2.0734	2.9012	3.5659
H6	1.1847	2.5483	2.0305	2.0305	2.0734		3.5659	2.9012
H7	2.5483	1.1847	2.0305	2.0305	2.9012	3.5659		2.0734
H8	2.5483	1.1847	2.0305	2.0305	3.5659	2.9012	2.0734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.166	B1	H4	B2	84.166
H3	B1	H4	95.834	H3	B1	H5	108.925
H3	B1	H6	108.925	H3	B2	H4	95.834
H3	B2	H7	108.925	H3	B2	H8	108.925
H4	B1	H5	108.925	H4	B1	H6	108.925
H4	B2	H7	108.925	H4	B2	H8	108.925
H5	B1	H6	122.116	H7	B2	H8	122.116

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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(T)=FULL/Def2TZVPP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)