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	hartrees
Energy at 0K	-488.448905
Energy at 298.15K	-488.455689
HF Energy	-488.448905
Nuclear repulsion energy	77.594175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1941	1860	0.00
2	A_g	1516	1453	0.00
3	A_g	740	709	0.00
4	A_g	372	357	0.00
5	A_u	418	400	0.00
6	B_1g	1951	1870	0.00
7	B_1g	467	448	0.00
8	B_1u	1280	1227	274.91
9	B_1u	627	601	234.56
10	B_2g	1383	1325	0.00
11	B_2g	471	451	0.00
12	B_2u	1958	1876	351.35
13	B_2u	815	781	176.67
14	B_2u	206	197	12.89
15	B_3g	736	706	0.00
16	B_3u	1935	1854	122.21
17	B_3u	1449	1389	1007.20
18	B_3u	697	668	592.16

Atom	x (Å)	y (Å)	z (Å)
Al1	1.308	0.000	0.000
Al2	-1.308	0.000	0.000
H3	0.000	0.000	1.164
H4	0.000	0.000	-1.164
H5	1.995	1.425	0.000
H6	1.995	-1.425	0.000
H7	-1.995	1.425	0.000
H8	-1.995	-1.425	0.000

	Al1	Al2	H3	H4	H5	H6	H7	H8
Al1		2.6155	1.7509	1.7509	1.5819	1.5819	3.5970	3.5970
Al2	2.6155		1.7509	1.7509	3.5970	3.5970	1.5819	1.5819
H3	1.7509	1.7509		2.3284	2.7140	2.7140	2.7140	2.7140
H4	1.7509	1.7509	2.3284		2.7140	2.7140	2.7140	2.7140
H5	1.5819	3.5970	2.7140	2.7140		2.8495	3.9901	4.9031
H6	1.5819	3.5970	2.7140	2.7140	2.8495		4.9031	3.9901
H7	3.5970	1.5819	2.7140	2.7140	3.9901	4.9031		2.8495
H8	3.5970	1.5819	2.7140	2.7140	4.9031	3.9901	2.8495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Al1	Al2	H3	41.677	Al1	Al2	H4	41.677
Al1	Al2	H7	115.754	Al1	Al2	H8	115.754
Al1	H3	Al2	96.646	Al1	H4	Al2	96.646
Al2	Al1	H3	41.677	Al2	Al1	H4	41.677
Al2	Al1	H5	115.754	Al2	Al1	H6	115.754
H3	Al1	H4	83.354	H3	Al1	H5	108.937
H3	Al1	H6	108.937	H3	Al2	H4	83.354
H3	Al2	H7	108.937	H3	Al2	H8	108.937
H4	Al1	H5	108.937	H4	Al1	H6	108.937
H4	Al2	H7	108.937	H4	Al2	H8	108.937
H5	Al1	H6	128.493	H7	Al2	H8	128.493

All results from a given calculation for Al₂H₆ (dialane)

using model chemistry: mPW1PW91/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	-0.309
2	Al	-0.309
3	H	0.110
4	H	0.110
5	H	0.099
6	H	0.099
7	H	0.099
8	H	0.099

<r²>	91.243
(<r²>)^1/2	9.552

All results from a given calculation for Al2H6 (dialane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for Al₂H₆ (dialane)