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	hartrees
Energy at 0K	-488.177253
Energy at 298.15K	-488.184137
HF Energy	-488.121612
Nuclear repulsion energy	77.532770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1955	1872	0.00
2	A_g	1540	1475	0.00
3	A_g	761	729	0.00
4	A_g	377	361	0.00
5	A_u	427	409	0.00
6	B_1g	1965	1882	0.00
7	B_1g	479	459	0.00
8	B_1u	1273	1219	345.78
9	B_1u	643	616	250.72
10	B_2g	1395	1336	0.00
11	B_2g	481	461	0.00
12	B_2u	1971	1888	350.16
13	B_2u	860	824	210.09
14	B_2u	223	213	14.40
15	B_3g	764	732	0.00
16	B_3u	1949	1866	116.07
17	B_3u	1476	1413	1118.81
18	B_3u	719	688	620.92

Atom	x (Å)	y (Å)	z (Å)
Al1	1.313	0.000	0.000
Al2	-1.313	0.000	0.000
H3	0.000	0.000	1.151
H4	0.000	0.000	-1.151
H5	2.004	1.417	0.000
H6	2.004	-1.417	0.000
H7	-2.004	1.417	0.000
H8	-2.004	-1.417	0.000

	Al1	Al2	H3	H4	H5	H6	H7	H8
Al1		2.6262	1.7465	1.7465	1.5768	1.5768	3.6073	3.6073
Al2	2.6262		1.7465	1.7465	3.6073	3.6073	1.5768	1.5768
H3	1.7465	1.7465		2.3029	2.7113	2.7113	2.7113	2.7113
H4	1.7465	1.7465	2.3029		2.7113	2.7113	2.7113	2.7113
H5	1.5768	3.6073	2.7113	2.7113		2.8347	4.0081	4.9092
H6	1.5768	3.6073	2.7113	2.7113	2.8347		4.9092	4.0081
H7	3.6073	1.5768	2.7113	2.7113	4.0081	4.9092		2.8347
H8	3.6073	1.5768	2.7113	2.7113	4.9092	4.0081	2.8347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Al1	Al2	H3	41.247	Al1	Al2	H4	41.247
Al1	Al2	H7	115.988	Al1	Al2	H8	115.988
Al1	H3	Al2	97.506	Al1	H4	Al2	97.506
Al2	Al1	H3	41.247	Al2	Al1	H4	41.247
Al2	Al1	H5	115.988	Al2	Al1	H6	115.988
H3	Al1	H4	82.494	H3	Al1	H5	109.236
H3	Al1	H6	109.236	H3	Al2	H4	82.494
H3	Al2	H7	109.236	H3	Al2	H8	109.236
H4	Al1	H5	109.236	H4	Al1	H6	109.236
H4	Al2	H7	109.236	H4	Al2	H8	109.236
H5	Al1	H6	128.023	H7	Al2	H8	128.023

All results from a given calculation for Al₂H₆ (dialane)

using model chemistry: B2PLYP/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	0.330
2	Al	0.330
3	H	-0.114
4	H	-0.114
5	H	-0.108
6	H	-0.108
7	H	-0.108
8	H	-0.108

<r²>	91.780
(<r²>)^1/2	9.580

All results from a given calculation for Al2H6 (dialane)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for Al₂H₆ (dialane)