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	hartrees
Energy at 0K	-3848.591451
Energy at 298.15K	-3848.598705
HF Energy	-3848.591451
Nuclear repulsion energy	301.625688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2003	1980	0.00
2	A_g	1525	1507	0.00
3	A_g	703	694	0.00
4	A_g	233	230	0.00
5	A_u	457	451	0.00
6	B_1g	2022	1998	0.00
7	B_1g	474	468	0.00
8	B_1u	1310	1295	141.45
9	B_1u	623	616	81.43
10	B_2g	1365	1349	0.00
11	B_2g	424	419	0.00
12	B_2u	2029	2005	267.27
13	B_2u	699	691	84.37
14	B_2u	181	179	4.04
15	B_3g	720	712	0.00
16	B_3u	2000	1977	104.58
17	B_3u	1346	1330	759.44
18	B_3u	646	639	381.21

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.272	0.000	0.000
Ga2	-1.272	0.000	0.000
H3	0.000	0.000	1.179
H4	0.000	0.000	-1.179
H5	1.913	1.408	0.000
H6	1.913	-1.408	0.000
H7	-1.913	1.408	0.000
H8	-1.913	-1.408	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.5446	1.7348	1.7348	1.5471	1.5471	3.4827	3.4827
Ga2	2.5446		1.7348	1.7348	3.4827	3.4827	1.5471	1.5471
H3	1.7348	1.7348		2.3588	2.6521	2.6521	2.6521	2.6521
H4	1.7348	1.7348	2.3588		2.6521	2.6521	2.6521	2.6521
H5	1.5471	3.4827	2.6521	2.6521		2.8164	3.8261	4.7509
H6	1.5471	3.4827	2.6521	2.6521	2.8164		4.7509	3.8261
H7	3.4827	1.5471	2.6521	2.6521	3.8261	4.7509		2.8164
H8	3.4827	1.5471	2.6521	2.6521	4.7509	3.8261	2.8164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	42.830	Ga1	Ga2	H4	42.830
Ga1	Ga2	H7	114.467	Ga1	Ga2	H8	114.467
Ga1	H3	Ga2	94.341	Ga1	H4	Ga2	94.341
Ga2	Ga1	H3	42.830	Ga2	Ga1	H4	42.830
Ga2	Ga1	H5	114.467	Ga2	Ga1	H6	114.467
H3	Ga1	H4	85.659	H3	Ga1	H5	107.683
H3	Ga1	H6	107.683	H3	Ga2	H4	85.659
H3	Ga2	H7	107.683	H3	Ga2	H8	107.683
H4	Ga1	H5	107.683	H4	Ga1	H6	107.683
H4	Ga2	H7	107.683	H4	Ga2	H8	107.683
H5	Ga1	H6	131.066	H7	Ga2	H8	131.066

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: LSDA/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	0.181
2	Ga	0.181
3	H	-0.062
4	H	-0.062
5	H	-0.060
6	H	-0.060
7	H	-0.060
8	H	-0.060

<r²>	149.773
(<r²>)^1/2	12.238

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: LSDA/TZVP

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)