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	hartrees
Energy at 0K	-3848.722966
Energy at 298.15K	-3848.730201
HF Energy	-3848.722966
Nuclear repulsion energy	299.300262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1989	1956	0.00
2	A_g	1441	1417	0.00
3	A_g	699	687	0.00
4	A_g	220	217	0.00
5	A_u	465	457	0.00
6	B_1g	2004	1971	0.00
7	B_1g	491	483	0.00
8	B_1u	1237	1217	152.06
9	B_1u	635	624	97.82
10	B_2g	1238	1218	0.00
11	B_2g	405	399	0.00
12	B_2u	2011	1978	293.36
13	B_2u	724	712	90.86
14	B_2u	211	207	2.79
15	B_3g	748	736	0.00
16	B_3u	1984	1952	126.95
17	B_3u	1213	1193	790.03
18	B_3u	636	626	441.96

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.281	0.000	0.000
Ga2	-1.281	0.000	0.000
H3	0.000	0.000	1.204
H4	0.000	0.000	-1.204
H5	1.927	1.416	0.000
H6	1.927	-1.416	0.000
H7	-1.927	1.416	0.000
H8	-1.927	-1.416	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.5629	1.7582	1.7582	1.5561	1.5561	3.5066	3.5066
Ga2	2.5629		1.7582	1.7582	3.5066	3.5066	1.5561	1.5561
H3	1.7582	1.7582		2.4078	2.6770	2.6770	2.6770	2.6770
H4	1.7582	1.7582	2.4078		2.6770	2.6770	2.6770	2.6770
H5	1.5561	3.5066	2.6770	2.6770		2.8320	3.8531	4.7819
H6	1.5561	3.5066	2.6770	2.6770	2.8320		4.7819	3.8531
H7	3.5066	1.5561	2.6770	2.6770	3.8531	4.7819		2.8320
H8	3.5066	1.5561	2.6770	2.6770	4.7819	3.8531	2.8320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	43.213	Ga1	Ga2	H4	43.213
Ga1	Ga2	H7	114.494	Ga1	Ga2	H8	114.494
Ga1	H3	Ga2	93.574	Ga1	H4	Ga2	93.574
Ga2	Ga1	H3	43.213	Ga2	Ga1	H4	43.213
Ga2	Ga1	H5	114.494	Ga2	Ga1	H6	114.494
H3	Ga1	H4	86.426	H3	Ga1	H5	107.587
H3	Ga1	H6	107.587	H3	Ga2	H4	86.426
H3	Ga2	H7	107.587	H3	Ga2	H8	107.587
H4	Ga1	H5	107.587	H4	Ga1	H6	107.587
H4	Ga2	H7	107.587	H4	Ga2	H8	107.587
H5	Ga1	H6	131.012	H7	Ga2	H8	131.012

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.085
2	Ga	-0.085
3	H	0.035
4	H	0.035
5	H	0.025
6	H	0.025
7	H	0.025
8	H	0.025

<r²>	151.960
(<r²>)^1/2	12.327

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)