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	hartrees
Energy at 0K	-3852.834510
Energy at 298.15K	-3852.841843
HF Energy	-3852.834510
Nuclear repulsion energy	297.356484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2025	1948	0.00
2	A_g	1518	1460	0.00
3	A_g	729	701	0.00
4	A_g	231	223	0.00
5	A_u	451	434	0.00
6	B_1g	2032	1955	0.00
7	B_1g	472	454	0.00
8	B_1u	1272	1223	197.76
9	B_1u	645	620	118.69
10	B_2g	1329	1279	0.00
11	B_2g	406	390	0.00
12	B_2u	2040	1962	335.49
13	B_2u	752	724	115.53
14	B_2u	204	196	5.61
15	B_3g	747	719	0.00
16	B_3u	2021	1943	123.54
17	B_3u	1342	1290	936.36
18	B_3u	670	644	504.60

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.295	0.000	0.000
Ga2	-1.295	0.000	0.000
H3	0.000	0.000	1.181
H4	0.000	0.000	-1.181
H5	1.946	1.407	0.000
H6	1.946	-1.407	0.000
H7	-1.946	1.407	0.000
H8	-1.946	-1.407	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.5899	1.7528	1.7528	1.5505	1.5505	3.5336	3.5336
Ga2	2.5899		1.7528	1.7528	3.5336	3.5336	1.5505	1.5505
H3	1.7528	1.7528		2.3626	2.6765	2.6765	2.6765	2.6765
H4	1.7528	1.7528	2.3626		2.6765	2.6765	2.6765	2.6765
H5	1.5505	3.5336	2.6765	2.6765		2.8139	3.8929	4.8034
H6	1.5505	3.5336	2.6765	2.6765	2.8139		4.8034	3.8929
H7	3.5336	1.5505	2.6765	2.6765	3.8929	4.8034		2.8139
H8	3.5336	1.5505	2.6765	2.6765	4.8034	3.8929	2.8139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	42.372	Ga1	Ga2	H4	42.372
Ga1	Ga2	H7	114.846	Ga1	Ga2	H8	114.846
Ga1	H3	Ga2	95.255	Ga1	H4	Ga2	95.255
Ga2	Ga1	H3	42.372	Ga2	Ga1	H4	42.372
Ga2	Ga1	H5	114.846	Ga2	Ga1	H6	114.846
H3	Ga1	H4	84.745	H3	Ga1	H5	108.085
H3	Ga1	H6	108.085	H3	Ga2	H4	84.745
H3	Ga2	H7	108.085	H3	Ga2	H8	108.085
H4	Ga1	H5	108.085	H4	Ga1	H6	108.085
H4	Ga2	H7	108.085	H4	Ga2	H8	108.085
H5	Ga1	H6	130.307	H7	Ga2	H8	130.307

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: HSEh1PBE/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	-0.741
2	Ga	-0.741
3	H	0.245
4	H	0.245
5	H	0.248
6	H	0.248
7	H	0.248
8	H	0.248

<r²>	154.040
(<r²>)^1/2	12.411

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)