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	hartrees
Energy at 0K	-488.136074
Energy at 298.15K	-488.142717
HF Energy	-488.136074
Nuclear repulsion energy	77.069602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1881	1869	0.00
2	A_g	1468	1459	0.00
3	A_g	709	704	0.00
4	A_g	360	357	0.00
5	A_u	406	404	0.00
6	B_1g	1895	1883	0.00
7	B_1g	456	454	0.00
8	B_1u	1248	1241	232.63
9	B_1u	600	596	203.34
10	B_2g	1339	1331	0.00
11	B_2g	454	451	0.00
12	B_2u	1902	1891	323.43
13	B_2u	771	766	152.32
14	B_2u	196	195	10.77
15	B_3g	706	702	0.00
16	B_3u	1875	1864	121.06
17	B_3u	1393	1385	903.48
18	B_3u	668	664	533.86

Atom	x (Å)	y (Å)	z (Å)
Al1	1.316	0.000	0.000
Al2	-1.316	0.000	0.000
H3	0.000	0.000	1.175
H4	0.000	0.000	-1.175
H5	2.005	1.438	0.000
H6	2.005	-1.438	0.000
H7	-2.005	1.438	0.000
H8	-2.005	-1.438	0.000

	Al1	Al2	H3	H4	H5	H6	H7	H8
Al1		2.6316	1.7640	1.7640	1.5942	1.5942	3.6183	3.6183
Al2	2.6316		1.7640	1.7640	3.6183	3.6183	1.5942	1.5942
H3	1.7640	1.7640		2.3497	2.7323	2.7323	2.7323	2.7323
H4	1.7640	1.7640	2.3497		2.7323	2.7323	2.7323	2.7323
H5	1.5942	3.6183	2.7323	2.7323		2.8756	4.0091	4.9337
H6	1.5942	3.6183	2.7323	2.7323	2.8756		4.9337	4.0091
H7	3.6183	1.5942	2.7323	2.7323	4.0091	4.9337		2.8756
H8	3.6183	1.5942	2.7323	2.7323	4.9337	4.0091	2.8756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Al1	Al2	H3	41.761	Al1	Al2	H4	41.761
Al1	Al2	H7	115.596	Al1	Al2	H8	115.596
Al1	H3	Al2	96.478	Al1	H4	Al2	96.478
Al2	Al1	H3	41.761	Al2	Al1	H4	41.761
Al2	Al1	H5	115.596	Al2	Al1	H6	115.596
H3	Al1	H4	83.522	H3	Al1	H5	108.799
H3	Al1	H6	108.799	H3	Al2	H4	83.522
H3	Al2	H7	108.799	H3	Al2	H8	108.799
H4	Al1	H5	108.799	H4	Al1	H6	108.799
H4	Al2	H7	108.799	H4	Al2	H8	108.799
H5	Al1	H6	128.809	H7	Al2	H8	128.809

All results from a given calculation for Al₂H₆ (dialane)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	Al	-0.622
2	Al	-0.622
3	H	0.235
4	H	0.235
5	H	0.193
6	H	0.193
7	H	0.193
8	H	0.193

<r²>	92.297
(<r²>)^1/2	9.607

All results from a given calculation for Al2H6 (dialane)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for Al₂H₆ (dialane)