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	hartrees
Energy at 0K	-3853.320257
Energy at 298.15K	-3853.327597
HF Energy	-3853.320257
Nuclear repulsion energy	293.831394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1990	1931	0.00
2	A_g	1494	1450	0.00
3	A_g	725	704	0.00
4	A_g	226	219	0.00
5	A_u	454	441	0.00
6	B_1g	1999	1940	0.00
7	B_1g	482	467	0.00
8	B_1u	1225	1189	218.06
9	B_1u	644	625	114.71
10	B_2g	1275	1237	0.00
11	B_2g	383	372	0.00
12	B_2u	2006	1947	353.16
13	B_2u	775	752	127.71
14	B_2u	224	217	5.51
15	B_3g	761	739	0.00
16	B_3u	1986	1927	120.63
17	B_3u	1308	1269	999.56
18	B_3u	663	643	545.82

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.314	0.000	0.000
Ga2	-1.314	0.000	0.000
H3	0.000	0.000	1.177
H4	0.000	0.000	-1.177
H5	1.963	1.415	0.000
H6	1.963	-1.415	0.000
H7	-1.963	1.415	0.000
H8	-1.963	-1.415	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.6287	1.7641	1.7641	1.5571	1.5571	3.5703	3.5703
Ga2	2.6287		1.7641	1.7641	3.5703	3.5703	1.5571	1.5571
H3	1.7641	1.7641		2.3533	2.6912	2.6912	2.6912	2.6912
H4	1.7641	1.7641	2.3533		2.6912	2.6912	2.6912	2.6912
H5	1.5571	3.5703	2.6912	2.6912		2.8307	3.9268	4.8407
H6	1.5571	3.5703	2.6912	2.6912	2.8307		4.8407	3.9268
H7	3.5703	1.5571	2.6912	2.6912	3.9268	4.8407		2.8307
H8	3.5703	1.5571	2.6912	2.6912	4.8407	3.9268	2.8307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	41.835	Ga1	Ga2	H4	41.835
Ga1	Ga2	H7	114.635	Ga1	Ga2	H8	114.635
Ga1	H3	Ga2	96.330	Ga1	H4	Ga2	96.330
Ga2	Ga1	H3	41.835	Ga2	Ga1	H4	41.835
Ga2	Ga1	H5	114.635	Ga2	Ga1	H6	114.635
H3	Ga1	H4	83.670	H3	Ga1	H5	108.093
H3	Ga1	H6	108.093	H3	Ga2	H4	83.670
H3	Ga2	H7	108.093	H3	Ga2	H8	108.093
H4	Ga1	H5	108.093	H4	Ga1	H6	108.093
H4	Ga2	H7	108.093	H4	Ga2	H8	108.093
H5	Ga1	H6	130.731	H7	Ga2	H8	130.731

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: B3LYPultrafine/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	-0.852
2	Ga	-0.852
3	H	0.307
4	H	0.307
5	H	0.273
6	H	0.273
7	H	0.273
8	H	0.273

<r²>	157.747
(<r²>)^1/2	12.560

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)