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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -2224.598898 |
Energy at 298.15K | |
HF Energy | -2224.598898 |
Nuclear repulsion energy | 298.594196 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1' | 649 | 620 | 0.00 | 9.46 | 0.06 | 0.12 |
2 | A2" | 206 | 196 | 66.07 | 0.00 | 0.75 | 0.86 |
3 | E' | 728 | 695 | 111.76 | 1.69 | 0.75 | 0.86 |
3 | E' | 728 | 695 | 111.77 | 1.69 | 0.75 | 0.86 |
4 | E' | 190 | 181 | 33.63 | 1.00 | 0.75 | 0.86 |
4 | E' | 190 | 181 | 33.63 | 1.00 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.19720 | 0.19720 | 0.09860 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.732 | 0.000 |
F3 | 1.500 | -0.866 | 0.000 |
F4 | -1.500 | -0.866 | 0.000 |
Ga1 | F2 | F3 | F4 | |
---|---|---|---|---|
Ga1 | 1.7320 | 1.7320 | 1.7320 | F2 | 1.7320 | 2.9999 | 2.9999 | F3 | 1.7320 | 2.9999 | 2.9999 | F4 | 1.7320 | 2.9999 | 2.9999 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Ga1 | F3 | 120.000 | F2 | Ga1 | F4 | 120.000 | |
F3 | Ga1 | F4 | 120.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Ga | 1.203 | |||
2 | F | -0.401 | |||
3 | F | -0.401 | |||
4 | F | -0.401 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 3.332 | 0.000 | 0.000 |
y | 0.000 | 3.332 | 0.000 |
z | 0.000 | 0.000 | 2.179 |
<r2> | 101.176 |
---|---|
(<r2>)1/2 | 10.059 |