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	hartrees
Energy at 0K	-53.089794
Energy at 298.15K	-53.095683
HF Energy	-52.817020
Nuclear repulsion energy	31.687118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2603	2546
2	A_g	2160	2112
3	A_g	1190	1164
4	A_g	801	783
5	A_u	833	814
6	B_1g	2680	2621
7	B_1g	923	903
8	B_1u	1978	1935
9	B_1u	981	960
10	B_2g	1872	1831
11	B_2g	876	856
12	B_2u	2696	2637
13	B_2u	962	941
14	B_2u	366	358
15	B_3g	1051	1028
16	B_3u	2587	2530
17	B_3u	1740	1701
18	B_3u	1174	1148

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	0.983
H4	0.000	0.000	-0.983
H5	1.473	1.056	0.000
H6	1.473	-1.056	0.000
H7	-1.473	1.056	0.000
H8	-1.473	-1.056	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7929	1.3307	1.3307	1.2028	1.2028	2.5942	2.5942
B2	1.7929		1.3307	1.3307	2.5942	2.5942	1.2028	1.2028
H3	1.3307	1.3307		1.9667	2.0619	2.0619	2.0619	2.0619
H4	1.3307	1.3307	1.9667		2.0619	2.0619	2.0619	2.0619
H5	1.2028	2.5942	2.0619	2.0619		2.1110	2.9465	3.6247
H6	1.2028	2.5942	2.0619	2.0619	2.1110		3.6247	2.9465
H7	2.5942	1.2028	2.0619	2.0619	2.9465	3.6247		2.1110
H8	2.5942	1.2028	2.0619	2.0619	3.6247	2.9465	2.1110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.706	B1	H4	B2	84.706
H3	B1	H4	95.294	H3	B1	H5	108.849
H3	B1	H6	108.849	H3	B2	H4	95.294
H3	B2	H7	108.849	H3	B2	H8	108.849
H4	B1	H5	108.849	H4	B1	H6	108.849
H4	B2	H7	108.849	H4	B2	H8	108.849
H5	B1	H6	122.688	H7	B2	H8	122.688

All results from a given calculation for B₂H₆ (Diborane)

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

States and conformations

All results from a given calculation for B₂H₆ (Diborane)