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	hartrees
Energy at 0K	-3834.156409
Energy at 298.15K	-3834.163425
HF Energy	-3834.156409
Nuclear repulsion energy	292.939331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1901	1813	0.00
2	A_g	1435	1368	0.00
3	A_g	685	653	0.00
4	A_g	221	211	0.00
5	A_u	416	397	0.00
6	B_1g	1915	1826	0.00
7	B_1g	457	436	0.00
8	B_1u	1243	1186	158.58
9	B_1u	591	563	76.48
10	B_2g	1249	1191	0.00
11	B_2g	363	346	0.00
12	B_2u	1923	1833	298.65
13	B_2u	698	666	87.52
14	B_2u	171	163	2.76
15	B_3g	699	666	0.00
16	B_3u	1897	1809	118.77
17	B_3u	1256	1197	901.94
18	B_3u	633	603	389.27

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.311	0.000	0.000
Ga2	-1.311	0.000	0.000
H3	0.000	0.000	1.224
H4	0.000	0.000	-1.224
H5	1.973	1.438	0.000
H6	1.973	-1.438	0.000
H7	-1.973	1.438	0.000
H8	-1.973	-1.438	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.6214	1.7935	1.7935	1.5837	1.5837	3.5852	3.5852
Ga2	2.6214		1.7935	1.7935	3.5852	3.5852	1.5837	1.5837
H3	1.7935	1.7935		2.4484	2.7316	2.7316	2.7316	2.7316
H4	1.7935	1.7935	2.4484		2.7316	2.7316	2.7316	2.7316
H5	1.5837	3.5852	2.7316	2.7316		2.8767	3.9467	4.8838
H6	1.5837	3.5852	2.7316	2.7316	2.8767		4.8838	3.9467
H7	3.5852	1.5837	2.7316	2.7316	3.9467	4.8838		2.8767
H8	3.5852	1.5837	2.7316	2.7316	4.8838	3.9467	2.8767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	43.046	Ga1	Ga2	H4	43.046
Ga1	Ga2	H7	114.735	Ga1	Ga2	H8	114.735
Ga1	H3	Ga2	93.908	Ga1	H4	Ga2	93.908
Ga2	Ga1	H3	43.046	Ga2	Ga1	H4	43.046
Ga2	Ga1	H5	114.735	Ga2	Ga1	H6	114.735
H3	Ga1	H4	86.092	H3	Ga1	H5	107.806
H3	Ga1	H6	107.806	H3	Ga2	H4	86.092
H3	Ga2	H7	107.806	H3	Ga2	H8	107.806
H4	Ga1	H5	107.806	H4	Ga1	H6	107.806
H4	Ga2	H7	107.806	H4	Ga2	H8	107.806
H5	Ga1	H6	130.529	H7	Ga2	H8	130.529

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: PBEPBE/3-21G*

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	-0.142
2	Ga	-0.142
3	H	0.021
4	H	0.021
5	H	0.060
6	H	0.060
7	H	0.060
8	H	0.060

<r²>	157.759
(<r²>)^1/2	12.560

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)