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	hartrees
Energy at 0K	-3852.698167
Energy at 298.15K	-3852.705527
HF Energy	-3852.698167
Nuclear repulsion energy	296.781799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2025	1947	0.00
2	A_g	1525	1466	0.00
3	A_g	727	699	0.00
4	A_g	233	224	0.00
5	A_u	458	441	0.00
6	B_1g	2032	1954	0.00
7	B_1g	477	459	0.00
8	B_1u	1277	1228	196.71
9	B_1u	647	622	118.64
10	B_2g	1327	1276	0.00
11	B_2g	409	393	0.00
12	B_2u	2038	1960	336.84
13	B_2u	756	727	116.09
14	B_2u	211	203	5.71
15	B_3g	753	724	0.00
16	B_3u	2020	1943	120.61
17	B_3u	1343	1291	951.32
18	B_3u	667	641	505.72

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.297	0.000	0.000
Ga2	-1.297	0.000	0.000
H3	0.000	0.000	1.184
H4	0.000	0.000	-1.184
H5	1.947	1.413	0.000
H6	1.947	-1.413	0.000
H7	-1.947	1.413	0.000
H8	-1.947	-1.413	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.5944	1.7561	1.7561	1.5553	1.5553	3.5389	3.5389
Ga2	2.5944		1.7561	1.7561	3.5389	3.5389	1.5553	1.5553
H3	1.7561	1.7561		2.3674	2.6814	2.6814	2.6814	2.6814
H4	1.7561	1.7561	2.3674		2.6814	2.6814	2.6814	2.6814
H5	1.5553	3.5389	2.6814	2.6814		2.8257	3.8949	4.8119
H6	1.5553	3.5389	2.6814	2.6814	2.8257		4.8119	3.8949
H7	3.5389	1.5553	2.6814	2.6814	3.8949	4.8119		2.8257
H8	3.5389	1.5553	2.6814	2.6814	4.8119	3.8949	2.8257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	42.381	Ga1	Ga2	H4	42.381
Ga1	Ga2	H7	114.714	Ga1	Ga2	H8	114.714
Ga1	H3	Ga2	95.238	Ga1	H4	Ga2	95.238
Ga2	Ga1	H3	42.381	Ga2	Ga1	H4	42.381
Ga2	Ga1	H5	114.714	Ga2	Ga1	H6	114.714
H3	Ga1	H4	84.762	H3	Ga1	H5	107.989
H3	Ga1	H6	107.989	H3	Ga2	H4	84.762
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	130.572	H7	Ga2	H8	130.572

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: PBE1PBE/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	-0.556
2	Ga	-0.556
3	H	0.192
4	H	0.192
5	H	0.182
6	H	0.182
7	H	0.182
8	H	0.182

<r²>	154.541
(<r²>)^1/2	12.431

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)