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	hartrees
Energy at 0K	-3852.605782
Energy at 298.15K	-3852.613010
HF Energy	-3852.605782
Nuclear repulsion energy	294.537745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1946	1934	0.00
2	A_g	1463	1454	0.00
3	A_g	698	694	0.00
4	A_g	223	221	0.00
5	A_u	445	442	0.00
6	B_1g	1961	1949	0.00
7	B_1g	470	467	0.00
8	B_1u	1229	1222	169.94
9	B_1u	622	618	95.61
10	B_2g	1270	1263	0.00
11	B_2g	394	392	0.00
12	B_2u	1968	1956	320.48
13	B_2u	721	717	99.72
14	B_2u	206	205	4.32
15	B_3g	725	720	0.00
16	B_3u	1943	1931	118.17
17	B_3u	1274	1266	840.87
18	B_3u	639	635	460.72

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.308	0.000	0.000
Ga2	-1.308	0.000	0.000
H3	0.000	0.000	1.190
H4	0.000	0.000	-1.190
H5	1.954	1.424	0.000
H6	1.954	-1.424	0.000
H7	-1.954	1.424	0.000
H8	-1.954	-1.424	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.6161	1.7682	1.7682	1.5643	1.5643	3.5599	3.5599
Ga2	2.6161		1.7682	1.7682	3.5599	3.5599	1.5643	1.5643
H3	1.7682	1.7682		2.3795	2.6952	2.6952	2.6952	2.6952
H4	1.7682	1.7682	2.3795		2.6952	2.6952	2.6952	2.6952
H5	1.5643	3.5599	2.6952	2.6952		2.8489	3.9088	4.8369
H6	1.5643	3.5599	2.6952	2.6952	2.8489		4.8369	3.9088
H7	3.5599	1.5643	2.6952	2.6952	3.9088	4.8369		2.8489
H8	3.5599	1.5643	2.6952	2.6952	4.8369	3.9088	2.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	42.289	Ga1	Ga2	H4	42.289
Ga1	Ga2	H7	114.407	Ga1	Ga2	H8	114.407
Ga1	H3	Ga2	95.422	Ga1	H4	Ga2	95.422
Ga2	Ga1	H3	42.289	Ga2	Ga1	H4	42.289
Ga2	Ga1	H5	114.407	Ga2	Ga1	H6	114.407
H3	Ga1	H4	84.578	H3	Ga1	H5	107.799
H3	Ga1	H6	107.799	H3	Ga2	H4	84.578
H3	Ga2	H7	107.799	H3	Ga2	H8	107.799
H4	Ga1	H5	107.799	H4	Ga1	H6	107.799
H4	Ga2	H7	107.799	H4	Ga2	H8	107.799
H5	Ga1	H6	131.186	H7	Ga2	H8	131.186

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: PBEPBEultrafine/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	-0.871
2	Ga	-0.871
3	H	0.322
4	H	0.322
5	H	0.275
6	H	0.275
7	H	0.275
8	H	0.275

<r²>	156.633
(<r²>)^1/2	12.515

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)