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	hartrees
Energy at 0K	-3853.467311
Energy at 298.15K	-3853.474662
HF Energy	-3853.467311
Nuclear repulsion energy	294.838640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2004	1939	0.00
2	A_g	1496	1447	0.00
3	A_g	733	709	0.00
4	A_g	226	219	0.00
5	A_u	453	438	0.00
6	B_1g	2011	1946	0.00
7	B_1g	478	462	0.00
8	B_1u	1231	1191	220.45
9	B_1u	647	626	120.05
10	B_2g	1288	1246	0.00
11	B_2g	389	377	0.00
12	B_2u	2018	1953	360.76
13	B_2u	771	746	128.13
14	B_2u	224	217	5.57
15	B_3g	756	731	0.00
16	B_3u	1999	1934	126.40
17	B_3u	1316	1274	987.12
18	B_3u	672	650	548.34

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.310	0.000	0.000
Ga2	-1.310	0.000	0.000
H3	0.000	0.000	1.174
H4	0.000	0.000	-1.174
H5	1.961	1.408	0.000
H6	1.961	-1.408	0.000
H7	-1.961	1.408	0.000
H8	-1.961	-1.408	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.6195	1.7589	1.7589	1.5512	1.5512	3.5608	3.5608
Ga2	2.6195		1.7589	1.7589	3.5608	3.5608	1.5512	1.5512
H3	1.7589	1.7589		2.3481	2.6844	2.6844	2.6844	2.6844
H4	1.7589	1.7589	2.3481		2.6844	2.6844	2.6844	2.6844
H5	1.5512	3.5608	2.6844	2.6844		2.8160	3.9217	4.8280
H6	1.5512	3.5608	2.6844	2.6844	2.8160		4.8280	3.9217
H7	3.5608	1.5512	2.6844	2.6844	3.9217	4.8280		2.8160
H8	3.5608	1.5512	2.6844	2.6844	4.8280	3.9217	2.8160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	41.873	Ga1	Ga2	H4	41.873
Ga1	Ga2	H7	114.818	Ga1	Ga2	H8	114.818
Ga1	H3	Ga2	96.255	Ga1	H4	Ga2	96.255
Ga2	Ga1	H3	41.873	Ga2	Ga1	H4	41.873
Ga2	Ga1	H5	114.818	Ga2	Ga1	H6	114.818
H3	Ga1	H4	83.745	H3	Ga1	H5	108.213
H3	Ga1	H6	108.213	H3	Ga2	H4	83.745
H3	Ga2	H7	108.213	H3	Ga2	H8	108.213
H4	Ga1	H5	108.213	H4	Ga1	H6	108.213
H4	Ga2	H7	108.213	H4	Ga2	H8	108.213
H5	Ga1	H6	130.363	H7	Ga2	H8	130.363

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: B3LYPultrafine/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	-0.867
2	Ga	-0.867
3	H	0.271
4	H	0.271
5	H	0.298
6	H	0.298
7	H	0.298
8	H	0.298

<r²>	156.801
(<r²>)^1/2	12.522

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)