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	hartrees
Energy at 0K	-3853.191305
Energy at 298.15K	-3853.198663
HF Energy	-3853.191305
Nuclear repulsion energy	296.274512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2027	1961	0.00
2	A_g	1530	1480	0.00
3	A_g	725	701	0.00
4	A_g	230	223	0.00
5	A_u	456	441	0.00
6	B_1g	2035	1969	0.00
7	B_1g	475	459	0.00
8	B_1u	1280	1239	207.63
9	B_1u	647	626	124.67
10	B_2g	1336	1293	0.00
11	B_2g	410	397	0.00
12	B_2u	2042	1975	349.74
13	B_2u	765	740	122.13
14	B_2u	210	203	5.49
15	B_3g	757	733	0.00
16	B_3u	2022	1956	124.12
17	B_3u	1355	1311	948.74
18	B_3u	664	642	518.86

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.301	0.000	0.000
Ga2	-1.301	0.000	0.000
H3	0.000	0.000	1.177
H4	0.000	0.000	-1.177
H5	1.948	1.413	0.000
H6	1.948	-1.413	0.000
H7	-1.948	1.413	0.000
H8	-1.948	-1.413	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.6018	1.7545	1.7545	1.5538	1.5538	3.5429	3.5429
Ga2	2.6018		1.7545	1.7545	3.5429	3.5429	1.5538	1.5538
H3	1.7545	1.7545		2.3546	2.6789	2.6789	2.6789	2.6789
H4	1.7545	1.7545	2.3546		2.6789	2.6789	2.6789	2.6789
H5	1.5538	3.5429	2.6789	2.6789		2.8253	3.8962	4.8128
H6	1.5538	3.5429	2.6789	2.6789	2.8253		4.8128	3.8962
H7	3.5429	1.5538	2.6789	2.6789	3.8962	4.8128		2.8253
H8	3.5429	1.5538	2.6789	2.6789	4.8128	3.8962	2.8253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	42.144	Ga1	Ga2	H4	42.144
Ga1	Ga2	H7	114.615	Ga1	Ga2	H8	114.615
Ga1	H3	Ga2	95.712	Ga1	H4	Ga2	95.712
Ga2	Ga1	H3	42.144	Ga2	Ga1	H4	42.144
Ga2	Ga1	H5	114.615	Ga2	Ga1	H6	114.615
H3	Ga1	H4	84.288	H3	Ga1	H5	107.989
H3	Ga1	H6	107.989	H3	Ga2	H4	84.288
H3	Ga2	H7	107.989	H3	Ga2	H8	107.989
H4	Ga1	H5	107.989	H4	Ga1	H6	107.989
H4	Ga2	H7	107.989	H4	Ga2	H8	107.989
H5	Ga1	H6	130.770	H7	Ga2	H8	130.770

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: TPSSh/aug-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	Ga	-0.404
2	Ga	-0.404
3	H	0.137
4	H	0.137
5	H	0.134
6	H	0.134
7	H	0.134
8	H	0.134

<r²>	155.033
(<r²>)^1/2	12.451

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)