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	hartrees
Energy at 0K	-3852.747505
Energy at 298.15K	-3852.754726
HF Energy	-3852.747505
Nuclear repulsion energy	295.274499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1959	1945	0.00
2	A_g	1459	1449	0.00
3	A_g	706	701	0.00
4	A_g	223	221	0.00
5	A_u	443	440	0.00
6	B_1g	1975	1962	0.00
7	B_1g	464	461	0.00
8	B_1u	1227	1218	173.64
9	B_1u	624	620	97.87
10	B_2g	1277	1268	0.00
11	B_2g	396	393	0.00
12	B_2u	1983	1969	316.46
13	B_2u	715	710	98.23
14	B_2u	204	202	4.25
15	B_3g	716	712	0.00
16	B_3u	1955	1942	117.65
17	B_3u	1280	1271	837.79
18	B_3u	647	643	455.88

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.305	0.000	0.000
Ga2	-1.305	0.000	0.000
H3	0.000	0.000	1.186
H4	0.000	0.000	-1.186
H5	1.955	1.418	0.000
H6	1.955	-1.418	0.000
H7	-1.955	1.418	0.000
H8	-1.955	-1.418	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.6094	1.7634	1.7634	1.5601	1.5601	3.5548	3.5548
Ga2	2.6094		1.7634	1.7634	3.5548	3.5548	1.5601	1.5601
H3	1.7634	1.7634		2.3725	2.6908	2.6908	2.6908	2.6908
H4	1.7634	1.7634	2.3725		2.6908	2.6908	2.6908	2.6908
H5	1.5601	3.5548	2.6908	2.6908		2.8363	3.9100	4.8304
H6	1.5601	3.5548	2.6908	2.6908	2.8363		4.8304	3.9100
H7	3.5548	1.5601	2.6908	2.6908	3.9100	4.8304		2.8363
H8	3.5548	1.5601	2.6908	2.6908	4.8304	3.9100	2.8363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	42.277	Ga1	Ga2	H4	42.277
Ga1	Ga2	H7	114.634	Ga1	Ga2	H8	114.634
Ga1	H3	Ga2	95.447	Ga1	H4	Ga2	95.447
Ga2	Ga1	H3	42.277	Ga2	Ga1	H4	42.277
Ga2	Ga1	H5	114.634	Ga2	Ga1	H6	114.634
H3	Ga1	H4	84.553	H3	Ga1	H5	107.963
H3	Ga1	H6	107.963	H3	Ga2	H4	84.553
H3	Ga2	H7	107.963	H3	Ga2	H8	107.963
H4	Ga1	H5	107.963	H4	Ga1	H6	107.963
H4	Ga2	H7	107.963	H4	Ga2	H8	107.963
H5	Ga1	H6	130.732	H7	Ga2	H8	130.732

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: PBEPBEultrafine/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	-0.019
2	Ga	-0.019
3	H	-0.003
4	H	-0.003
5	H	0.011
6	H	0.011
7	H	0.011
8	H	0.011

<r²>	155.903
(<r²>)^1/2	12.486

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)