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 | -541.040015 |
Energy at 298.15K | -541.041275 |
HF Energy | -540.449152 |
Nuclear repulsion energy | 158.019583 |
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' | 705 | 673 | ||||
2 | A2" | 301 | 287 | ||||
3 | E' | 989 | 944 | ||||
3 | E' | 989 | 944 | ||||
4 | E' | 260 | 248 | ||||
4 | E' | 260 | 248 |
A | B | C |
---|---|---|
0.21850 | 0.21850 | 0.10925 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.645 | 0.000 |
F3 | 1.425 | -0.823 | 0.000 |
F4 | -1.425 | -0.823 | 0.000 |
Al1 | F2 | F3 | F4 | |
---|---|---|---|---|
Al1 | 1.6454 | 1.6454 | 1.6454 | F2 | 1.6454 | 2.8499 | 2.8499 | F3 | 1.6454 | 2.8499 | 2.8499 | F4 | 1.6454 | 2.8499 | 2.8499 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Al1 | F3 | 120.000 | F2 | Al1 | F4 | 120.000 | |
F3 | Al1 | F4 | 120.000 |