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	hartrees
Energy at 0K	-3852.840876
Energy at 298.15K	-3852.848196
HF Energy	-3852.840876
Nuclear repulsion energy	297.183106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2023	1945	0.00
2	A_g	1519	1460	0.00
3	A_g	727	699	0.00
4	A_g	232	223	0.00
5	A_u	448	431	0.00
6	B_1g	2030	1952	0.00
7	B_1g	468	450	0.00
8	B_1u	1272	1223	201.37
9	B_1u	643	618	122.78
10	B_2g	1329	1278	0.00
11	B_2g	406	390	0.00
12	B_2u	2037	1958	339.95
13	B_2u	749	720	117.12
14	B_2u	203	195	5.71
15	B_3g	743	715	0.00
16	B_3u	2018	1941	124.96
17	B_3u	1343	1291	945.72
18	B_3u	668	642	509.24

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.296	0.000	0.000
Ga2	-1.296	0.000	0.000
H3	0.000	0.000	1.182
H4	0.000	0.000	-1.182
H5	1.947	1.408	0.000
H6	1.947	-1.408	0.000
H7	-1.947	1.408	0.000
H8	-1.947	-1.408	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.5914	1.7538	1.7538	1.5514	1.5514	3.5353	3.5353
Ga2	2.5914		1.7538	1.7538	3.5353	3.5353	1.5514	1.5514
H3	1.7538	1.7538		2.3639	2.6778	2.6778	2.6778	2.6778
H4	1.7538	1.7538	2.3639		2.6778	2.6778	2.6778	2.6778
H5	1.5514	3.5353	2.6778	2.6778		2.8160	3.8943	4.8057
H6	1.5514	3.5353	2.6778	2.6778	2.8160		4.8057	3.8943
H7	3.5353	1.5514	2.6778	2.6778	3.8943	4.8057		2.8160
H8	3.5353	1.5514	2.6778	2.6778	4.8057	3.8943	2.8160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	42.372	Ga1	Ga2	H4	42.372
Ga1	Ga2	H7	114.828	Ga1	Ga2	H8	114.828
Ga1	H3	Ga2	95.257	Ga1	H4	Ga2	95.257
Ga2	Ga1	H3	42.372	Ga2	Ga1	H4	42.372
Ga2	Ga1	H5	114.828	Ga2	Ga1	H6	114.828
H3	Ga1	H4	84.743	H3	Ga1	H5	108.072
H3	Ga1	H6	108.072	H3	Ga2	H4	84.743
H3	Ga2	H7	108.072	H3	Ga2	H8	108.072
H4	Ga1	H5	108.072	H4	Ga1	H6	108.072
H4	Ga2	H7	108.072	H4	Ga2	H8	108.072
H5	Ga1	H6	130.343	H7	Ga2	H8	130.343

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: PBE1PBE/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	-0.684
2	Ga	-0.684
3	H	0.227
4	H	0.227
5	H	0.229
6	H	0.229
7	H	0.229
8	H	0.229

<r²>	154.201
(<r²>)^1/2	12.418

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)