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	hartrees
Energy at 0K	-3853.676573
Energy at 298.15K	-3853.683912
HF Energy	-3853.676573
Nuclear repulsion energy	297.276124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2029	1944	0.00
2	A_g	1523	1459	0.00
3	A_g	730	700	0.00
4	A_g	232	222	0.00
5	A_u	450	431	0.00
6	B_1g	2035	1950	0.00
7	B_1g	471	451	0.00
8	B_1u	1273	1220	205.85
9	B_1u	646	619	123.79
10	B_2g	1329	1274	0.00
11	B_2g	405	388	0.00
12	B_2u	2042	1957	342.35
13	B_2u	756	725	118.86
14	B_2u	206	198	5.76
15	B_3g	749	717	0.00
16	B_3u	2024	1939	125.19
17	B_3u	1344	1288	954.91
18	B_3u	671	643	515.36

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	1.180
H4	0.000	0.000	-1.180
H5	1.947	1.406	0.000
H6	1.947	-1.406	0.000
H7	-1.947	1.406	0.000
H8	-1.947	-1.406	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.5915	1.7523	1.7523	1.5494	1.5494	3.5343	3.5343
Ga2	2.5915		1.7523	1.7523	3.5343	3.5343	1.5494	1.5494
H3	1.7523	1.7523		2.3592	2.6755	2.6755	2.6755	2.6755
H4	1.7523	1.7523	2.3592		2.6755	2.6755	2.6755	2.6755
H5	1.5494	3.5343	2.6755	2.6755		2.8118	3.8938	4.8029
H6	1.5494	3.5343	2.6755	2.6755	2.8118		4.8029	3.8938
H7	3.5343	1.5494	2.6755	2.6755	3.8938	4.8029		2.8118
H8	3.5343	1.5494	2.6755	2.6755	4.8029	3.8938	2.8118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	42.314	Ga1	Ga2	H4	42.314
Ga1	Ga2	H7	114.853	Ga1	Ga2	H8	114.853
Ga1	H3	Ga2	95.371	Ga1	H4	Ga2	95.371
Ga2	Ga1	H3	42.314	Ga2	Ga1	H4	42.314
Ga2	Ga1	H5	114.853	Ga2	Ga1	H6	114.853
H3	Ga1	H4	84.629	H3	Ga1	H5	108.107
H3	Ga1	H6	108.107	H3	Ga2	H4	84.629
H3	Ga2	H7	108.107	H3	Ga2	H8	108.107
H4	Ga1	H5	108.107	H4	Ga1	H6	108.107
H4	Ga2	H7	108.107	H4	Ga2	H8	108.107
H5	Ga1	H6	130.294	H7	Ga2	H8	130.294

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: mPW1PW91/aug-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	-0.762
2	Ga	-0.762
3	H	0.235
4	H	0.235
5	H	0.263
6	H	0.263
7	H	0.263
8	H	0.263

<r²>	154.097
(<r²>)^1/2	12.414

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)