Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -3807.458814 |
Energy at 298.15K | |
HF Energy | -3807.458814 |
Nuclear repulsion energy | 366.416324 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 1.006 | 0.000 | 0.000 |
Ga2 | -1.006 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 1.314 |
H4 | 0.000 | 0.000 | -1.314 |
H5 | 1.698 | 1.158 | 0.000 |
H6 | 1.698 | -1.158 | 0.000 |
H7 | -1.698 | 1.158 | 0.000 |
H8 | -1.698 | -1.158 | 0.000 |
Ga1 | Ga2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Ga1 | 2.0112 | 1.6546 | 1.6546 | 1.3492 | 1.3492 | 2.9413 | 2.9413 | Ga2 | 2.0112 | 1.6546 | 1.6546 | 2.9413 | 2.9413 | 1.3492 | 1.3492 | H3 | 1.6546 | 1.6546 | 2.6278 | 2.4394 | 2.4394 | 2.4394 | 2.4394 | H4 | 1.6546 | 1.6546 | 2.6278 | 2.4394 | 2.4394 | 2.4394 | 2.4394 | H5 | 1.3492 | 2.9413 | 2.4394 | 2.4394 | 2.3157 | 3.3963 | 4.1107 | H6 | 1.3492 | 2.9413 | 2.4394 | 2.4394 | 2.3157 | 4.1107 | 3.3963 | H7 | 2.9413 | 1.3492 | 2.4394 | 2.4394 | 3.3963 | 4.1107 | 2.3157 | H8 | 2.9413 | 1.3492 | 2.4394 | 2.4394 | 4.1107 | 3.3963 | 2.3157 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ga1 | Ga2 | H3 | 52.571 | Ga1 | Ga2 | H4 | 52.571 | |
Ga1 | Ga2 | H7 | 120.885 | Ga1 | Ga2 | H8 | 120.885 | |
Ga1 | H3 | Ga2 | 74.859 | Ga1 | H4 | Ga2 | 74.859 | |
Ga2 | Ga1 | H3 | 52.571 | Ga2 | Ga1 | H4 | 52.571 | |
Ga2 | Ga1 | H5 | 120.885 | Ga2 | Ga1 | H6 | 120.885 | |
H3 | Ga1 | H4 | 105.141 | H3 | Ga1 | H5 | 108.179 | |
H3 | Ga1 | H6 | 108.179 | H3 | Ga2 | H4 | 105.141 | |
H3 | Ga2 | H7 | 108.179 | H3 | Ga2 | H8 | 108.179 | |
H4 | Ga1 | H5 | 108.179 | H4 | Ga1 | H6 | 108.179 | |
H4 | Ga2 | H7 | 108.179 | H4 | Ga2 | H8 | 108.179 | |
H5 | Ga1 | H6 | 118.229 | H7 | Ga2 | H8 | 118.229 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Ga | 0.028 | |||
2 | Ga | 0.028 | |||
3 | H | 0.026 | |||
4 | H | 0.026 | |||
5 | H | -0.027 | |||
6 | H | -0.027 | |||
7 | H | -0.027 | |||
8 | H | -0.027 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 107.776 |
---|---|
(<r2>)1/2 | 10.382 |