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	hartrees
Energy at 0K	-3852.379421
Energy at 298.15K	-3852.386821
HF Energy	-3852.300051
Nuclear repulsion energy	295.248843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2026	2026	0.00
2	A_g	1529	1529	0.00
3	A_g	737	737	0.00
4	A_g	233	233	0.00
5	A_u	459	459	0.00
6	B_1g	2030	2030	0.00
7	B_1g	481	481	0.00
8	B_1u	1252	1252	235.11
9	B_1u	657	657	132.40
10	B_2g	1312	1312	0.00
11	B_2g	401	401	0.00
12	B_2u	2036	2036	357.16
13	B_2u	785	785	139.96
14	B_2u	222	222	6.59
15	B_3g	764	764	0.00
16	B_3u	2021	2021	122.15
17	B_3u	1350	1350	1062.02
18	B_3u	675	675	566.24

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.307	0.000	0.000
Ga2	-1.307	0.000	0.000
H3	0.000	0.000	1.173
H4	0.000	0.000	-1.173
H5	1.957	1.411	0.000
H6	1.957	-1.411	0.000
H7	-1.957	1.411	0.000
H8	-1.957	-1.411	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.6144	1.7563	1.7563	1.5531	1.5531	3.5557	3.5557
Ga2	2.6144		1.7563	1.7563	3.5557	3.5557	1.5531	1.5531
H3	1.7563	1.7563		2.3459	2.6823	2.6823	2.6823	2.6823
H4	1.7563	1.7563	2.3459		2.6823	2.6823	2.6823	2.6823
H5	1.5531	3.5557	2.6823	2.6823		2.8216	3.9134	4.8245
H6	1.5531	3.5557	2.6823	2.6823	2.8216		4.8245	3.9134
H7	3.5557	1.5531	2.6823	2.6823	3.9134	4.8245		2.8216
H8	3.5557	1.5531	2.6823	2.6823	4.8245	3.9134	2.8216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	41.901	Ga1	Ga2	H4	41.901
Ga1	Ga2	H7	114.720	Ga1	Ga2	H8	114.720
Ga1	H3	Ga2	96.198	Ga1	H4	Ga2	96.198
Ga2	Ga1	H3	41.901	Ga2	Ga1	H4	41.901
Ga2	Ga1	H5	114.720	Ga2	Ga1	H6	114.720
H3	Ga1	H4	83.802	H3	Ga1	H5	108.135
H3	Ga1	H6	108.135	H3	Ga2	H4	83.802
H3	Ga2	H7	108.135	H3	Ga2	H8	108.135
H4	Ga1	H5	108.135	H4	Ga1	H6	108.135
H4	Ga2	H7	108.135	H4	Ga2	H8	108.135
H5	Ga1	H6	130.560	H7	Ga2	H8	130.560

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: B2PLYP/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	-0.523
2	Ga	-0.523
3	H	0.171
4	H	0.171
5	H	0.176
6	H	0.176
7	H	0.176
8	H	0.176

<r²>	156.558
(<r²>)^1/2	12.512

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)