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	hartrees
Energy at 0K	-488.532004
Energy at 298.15K	-488.538861
HF Energy	-488.532004
Nuclear repulsion energy	77.969487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1974	1913	0.00
2	A_g	1535	1487	0.00
3	A_g	757	734	0.00
4	A_g	374	362	0.00
5	A_u	420	407	0.00
6	B_1g	1981	1919	0.00
7	B_1g	474	459	0.00
8	B_1u	1284	1244	308.44
9	B_1u	632	613	252.96
10	B_2g	1398	1355	0.00
11	B_2g	484	469	0.00
12	B_2u	1988	1926	392.34
13	B_2u	851	825	195.92
14	B_2u	222	215	15.05
15	B_3g	752	728	0.00
16	B_3u	1968	1907	127.76
17	B_3u	1479	1433	1060.61
18	B_3u	716	694	619.44

Atom	x (Å)	y (Å)	z (Å)
Al1	1.305	0.000	0.000
Al2	-1.305	0.000	0.000
H3	0.000	0.000	1.142
H4	0.000	0.000	-1.142
H5	1.997	1.410	0.000
H6	1.997	-1.410	0.000
H7	-1.997	1.410	0.000
H8	-1.997	-1.410	0.000

	Al1	Al2	H3	H4	H5	H6	H7	H8
Al1		2.6105	1.7342	1.7342	1.5704	1.5704	3.5905	3.5905
Al2	2.6105		1.7342	1.7342	3.5905	3.5905	1.5704	1.5704
H3	1.7342	1.7342		2.2837	2.6979	2.6979	2.6979	2.6979
H4	1.7342	1.7342	2.2837		2.6979	2.6979	2.6979	2.6979
H5	1.5704	3.5905	2.6979	2.6979		2.8199	3.9936	4.8888
H6	1.5704	3.5905	2.6979	2.6979	2.8199		4.8888	3.9936
H7	3.5905	1.5704	2.6979	2.6979	3.9936	4.8888		2.8199
H8	3.5905	1.5704	2.6979	2.6979	4.8888	3.9936	2.8199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Al1	Al2	H3	41.179	Al1	Al2	H4	41.179
Al1	Al2	H7	116.127	Al1	Al2	H8	116.127
Al1	H3	Al2	97.642	Al1	H4	Al2	97.642
Al2	Al1	H3	41.179	Al2	Al1	H4	41.179
Al2	Al1	H5	116.127	Al2	Al1	H6	116.127
H3	Al1	H4	82.358	H3	Al1	H5	109.356
H3	Al1	H6	109.356	H3	Al2	H4	82.358
H3	Al2	H7	109.356	H3	Al2	H8	109.356
H4	Al1	H5	109.356	H4	Al1	H6	109.356
H4	Al2	H7	109.356	H4	Al2	H8	109.356
H5	Al1	H6	127.747	H7	Al2	H8	127.747

All results from a given calculation for Al₂H₆ (dialane)

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.103
2	Al	0.103
3	H	-0.186
4	H	-0.186
5	H	0.042
6	H	0.042
7	H	0.042
8	H	0.042

<r²>	90.940
(<r²>)^1/2	9.536

All results from a given calculation for Al2H6 (dialane)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for Al₂H₆ (dialane)