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	hartrees
Energy at 0K	-3852.839203
Energy at 298.15K	-3852.846523
HF Energy	-3852.839203
Nuclear repulsion energy	297.023868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2026	1947	0.00
2	A_g	1517	1458	0.00
3	A_g	727	699	0.00
4	A_g	232	223	0.00
5	A_u	449	431	0.00
6	B_1g	2035	1956	0.00
7	B_1g	469	450	0.00
8	B_1u	1272	1223	205.23
9	B_1u	643	618	122.74
10	B_2g	1329	1278	0.00
11	B_2g	405	389	0.00
12	B_2u	2042	1962	340.89
13	B_2u	750	721	116.20
14	B_2u	202	194	5.72
15	B_3g	744	715	0.00
16	B_3u	2021	1943	123.90
17	B_3u	1345	1292	951.78
18	B_3u	668	642	504.80

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.296	0.000	0.000
Ga2	-1.296	0.000	0.000
H3	0.000	0.000	1.182
H4	0.000	0.000	-1.182
H5	1.950	1.409	0.000
H6	1.950	-1.409	0.000
H7	-1.950	1.409	0.000
H8	-1.950	-1.409	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.5925	1.7544	1.7544	1.5530	1.5530	3.5385	3.5385
Ga2	2.5925		1.7544	1.7544	3.5385	3.5385	1.5530	1.5530
H3	1.7544	1.7544		2.3646	2.6803	2.6803	2.6803	2.6803
H4	1.7544	1.7544	2.3646		2.6803	2.6803	2.6803	2.6803
H5	1.5530	3.5385	2.6803	2.6803		2.8178	3.8992	4.8108
H6	1.5530	3.5385	2.6803	2.6803	2.8178		4.8108	3.8992
H7	3.5385	1.5530	2.6803	2.6803	3.8992	4.8108		2.8178
H8	3.5385	1.5530	2.6803	2.6803	4.8108	3.8992	2.8178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	42.367	Ga1	Ga2	H4	42.367
Ga1	Ga2	H7	114.879	Ga1	Ga2	H8	114.879
Ga1	H3	Ga2	95.266	Ga1	H4	Ga2	95.266
Ga2	Ga1	H3	42.367	Ga2	Ga1	H4	42.367
Ga2	Ga1	H5	114.879	Ga2	Ga1	H6	114.879
H3	Ga1	H4	84.734	H3	Ga1	H5	108.109
H3	Ga1	H6	108.109	H3	Ga2	H4	84.734
H3	Ga2	H7	108.109	H3	Ga2	H8	108.109
H4	Ga1	H5	108.109	H4	Ga1	H6	108.109
H4	Ga2	H7	108.109	H4	Ga2	H8	108.109
H5	Ga1	H6	130.243	H7	Ga2	H8	130.243

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: PBE1PBE/cc-pVTZ

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	0.093
2	Ga	0.093
3	H	-0.037
4	H	-0.037
5	H	-0.028
6	H	-0.028
7	H	-0.028
8	H	-0.028

<r²>	154.310
(<r²>)^1/2	12.422

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)