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	hartrees
Energy at 0K	-3853.397621
Energy at 298.15K	-3853.404853
HF Energy	-3853.397621
Nuclear repulsion energy	291.781849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1952	1947	0.00
2	A_g	1453	1449	0.00
3	A_g	707	705	0.00
4	A_g	219	219	0.00
5	A_u	439	437	0.00
6	B_1g	1968	1963	0.00
7	B_1g	472	471	0.00
8	B_1u	1200	1197	224.78
9	B_1u	622	621	102.13
10	B_2g	1249	1246	0.00
11	B_2g	377	376	0.00
12	B_2u	1976	1971	362.60
13	B_2u	751	749	121.02
14	B_2u	217	216	4.47
15	B_3g	737	735	0.00
16	B_3u	1948	1944	126.01
17	B_3u	1277	1274	935.36
18	B_3u	647	646	508.80

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.325	0.000	0.000
Ga2	-1.325	0.000	0.000
H3	0.000	0.000	1.179
H4	0.000	0.000	-1.179
H5	1.974	1.422	0.000
H6	1.974	-1.422	0.000
H7	-1.974	1.422	0.000
H8	-1.974	-1.422	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.6499	1.7738	1.7738	1.5636	1.5636	3.5927	3.5927
Ga2	2.6499		1.7738	1.7738	3.5927	3.5927	1.5636	1.5636
H3	1.7738	1.7738		2.3588	2.7041	2.7041	2.7041	2.7041
H4	1.7738	1.7738	2.3588		2.7041	2.7041	2.7041	2.7041
H5	1.5636	3.5927	2.7041	2.7041		2.8448	3.9485	4.8666
H6	1.5636	3.5927	2.7041	2.7041	2.8448		4.8666	3.9485
H7	3.5927	1.5636	2.7041	2.7041	3.9485	4.8666		2.8448
H8	3.5927	1.5636	2.7041	2.7041	4.8666	3.9485	2.8448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	41.675	Ga1	Ga2	H4	41.675
Ga1	Ga2	H7	114.536	Ga1	Ga2	H8	114.536
Ga1	H3	Ga2	96.651	Ga1	H4	Ga2	96.651
Ga2	Ga1	H3	41.675	Ga2	Ga1	H4	41.675
Ga2	Ga1	H5	114.536	Ga2	Ga1	H6	114.536
H3	Ga1	H4	83.349	H3	Ga1	H5	108.070
H3	Ga1	H6	108.070	H3	Ga2	H4	83.349
H3	Ga2	H7	108.070	H3	Ga2	H8	108.070
H4	Ga1	H5	108.070	H4	Ga1	H6	108.070
H4	Ga2	H7	108.070	H4	Ga2	H8	108.070
H5	Ga1	H6	130.928	H7	Ga2	H8	130.928

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: BLYP/TZVP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	Ga	0.361
2	Ga	0.361
3	H	-0.137
4	H	-0.137
5	H	-0.112
6	H	-0.112
7	H	-0.112
8	H	-0.112

<r²>	159.731
(<r²>)^1/2	12.638

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)