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	hartrees
Energy at 0K	-3853.309441
Energy at 298.15K	-3853.316764
HF Energy	-3853.309441
Nuclear repulsion energy	293.525863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2002	1934	0.00
2	A_g	1476	1427	0.00
3	A_g	726	701	0.00
4	A_g	226	218	0.00
5	A_u	454	439	0.00
6	B_1g	2013	1945	0.00
7	B_1g	483	466	0.00
8	B_1u	1218	1177	234.41
9	B_1u	645	624	123.67
10	B_2g	1275	1232	0.00
11	B_2g	385	372	0.00
12	B_2u	2020	1952	368.15
13	B_2u	782	756	137.11
14	B_2u	224	216	5.21
15	B_3g	770	744	0.00
16	B_3u	1997	1930	127.45
17	B_3u	1311	1267	1030.43
18	B_3u	663	640	565.14

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.317	0.000	0.000
Ga2	-1.317	0.000	0.000
H3	0.000	0.000	1.173
H4	0.000	0.000	-1.173
H5	1.963	1.413	0.000
H6	1.963	-1.413	0.000
H7	-1.963	1.413	0.000
H8	-1.963	-1.413	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.6340	1.7639	1.7639	1.5539	1.5539	3.5717	3.5717
Ga2	2.6340		1.7639	1.7639	3.5717	3.5717	1.5539	1.5539
H3	1.7639	1.7639		2.3468	2.6886	2.6886	2.6886	2.6886
H4	1.7639	1.7639	2.3468		2.6886	2.6886	2.6886	2.6886
H5	1.5539	3.5717	2.6886	2.6886		2.8264	3.9265	4.8380
H6	1.5539	3.5717	2.6886	2.6886	2.8264		4.8380	3.9265
H7	3.5717	1.5539	2.6886	2.6886	3.9265	4.8380		2.8264
H8	3.5717	1.5539	2.6886	2.6886	4.8380	3.9265	2.8264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	41.699	Ga1	Ga2	H4	41.699
Ga1	Ga2	H7	114.574	Ga1	Ga2	H8	114.574
Ga1	H3	Ga2	96.601	Ga1	H4	Ga2	96.601
Ga2	Ga1	H3	41.699	Ga2	Ga1	H4	41.699
Ga2	Ga1	H5	114.574	Ga2	Ga1	H6	114.574
H3	Ga1	H4	83.399	H3	Ga1	H5	108.090
H3	Ga1	H6	108.090	H3	Ga2	H4	83.399
H3	Ga2	H7	108.090	H3	Ga2	H8	108.090
H4	Ga1	H5	108.090	H4	Ga1	H6	108.090
H4	Ga2	H7	108.090	H4	Ga2	H8	108.090
H5	Ga1	H6	130.851	H7	Ga2	H8	130.851

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: B3LYPultrafine/6-311G*

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	0.201
2	Ga	0.201
3	H	-0.063
4	H	-0.063
5	H	-0.069
6	H	-0.069
7	H	-0.069
8	H	-0.069

<r²>	158.122
(<r²>)^1/2	12.575

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)