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	hartrees
Energy at 0K	-3852.750194
Energy at 298.15K	-3852.757412
HF Energy	-3852.750194
Nuclear repulsion energy	295.405416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1955	1933	0.00
2	A_g	1462	1446	0.00
3	A_g	705	697	0.00
4	A_g	222	220	0.00
5	A_u	441	436	0.00
6	B_1g	1968	1946	0.00
7	B_1g	463	458	0.00
8	B_1u	1228	1214	173.70
9	B_1u	624	617	99.76
10	B_2g	1278	1264	0.00
11	B_2g	395	391	0.00
12	B_2u	1976	1954	323.39
13	B_2u	714	706	100.99
14	B_2u	204	201	4.27
15	B_3g	715	707	0.00
16	B_3u	1951	1929	122.08
17	B_3u	1278	1264	834.45
18	B_3u	646	639	466.16

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.304	0.000	0.000
Ga2	-1.304	0.000	0.000
H3	0.000	0.000	1.185
H4	0.000	0.000	-1.185
H5	1.952	1.417	0.000
H6	1.952	-1.417	0.000
H7	-1.952	1.417	0.000
H8	-1.952	-1.417	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.6090	1.7626	1.7626	1.5579	1.5579	3.5512	3.5512
Ga2	2.6090		1.7626	1.7626	3.5512	3.5512	1.5579	1.5579
H3	1.7626	1.7626		2.3707	2.6875	2.6875	2.6875	2.6875
H4	1.7626	1.7626	2.3707		2.6875	2.6875	2.6875	2.6875
H5	1.5579	3.5512	2.6875	2.6875		2.8342	3.9035	4.8239
H6	1.5579	3.5512	2.6875	2.6875	2.8342		4.8239	3.9035
H7	3.5512	1.5579	2.6875	2.6875	3.9035	4.8239		2.8342
H8	3.5512	1.5579	2.6875	2.6875	4.8239	3.9035	2.8342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	42.260	Ga1	Ga2	H4	42.260
Ga1	Ga2	H7	114.547	Ga1	Ga2	H8	114.547
Ga1	H3	Ga2	95.479	Ga1	H4	Ga2	95.479
Ga2	Ga1	H3	42.260	Ga2	Ga1	H4	42.260
Ga2	Ga1	H5	114.547	Ga2	Ga1	H6	114.547
H3	Ga1	H4	84.521	H3	Ga1	H5	107.907
H3	Ga1	H6	107.907	H3	Ga2	H4	84.521
H3	Ga2	H7	107.907	H3	Ga2	H8	107.907
H4	Ga1	H5	107.907	H4	Ga1	H6	107.907
H4	Ga2	H7	107.907	H4	Ga2	H8	107.907
H5	Ga1	H6	130.905	H7	Ga2	H8	130.905

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	Ga	-1.117
2	Ga	-1.117
3	H	0.367
4	H	0.367
5	H	0.375
6	H	0.375
7	H	0.375
8	H	0.375

<r²>	155.870
(<r²>)^1/2	12.485

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)