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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2351.484758 |
| Energy at 298.15K | -2351.492138 |
| Nuclear repulsion energy | 290.638871 |
| 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 | 3200 | 3035 | ||||
| 2 | A1 | 3091 | 2932 | ||||
| 3 | A1 | 1548 | 1468 | ||||
| 4 | A1 | 1359 | 1289 | ||||
| 5 | A1 | 933 | 885 | ||||
| 6 | A1 | 573 | 544 | ||||
| 7 | A1 | 263 | 249 | ||||
| 8 | A2 | 3197 | 3033 | ||||
| 9 | A2 | 1519 | 1441 | ||||
| 10 | A2 | 783 | 743 | ||||
| 11 | A2 | 181 | 172 | ||||
| 12 | E | 3201 | 3036 | ||||
| 12 | E | 3201 | 3036 | ||||
| 13 | E | 3197 | 3032 | ||||
| 13 | E | 3197 | 3032 | ||||
| 14 | E | 3093 | 2934 | ||||
| 14 | E | 3093 | 2934 | ||||
| 15 | E | 1533 | 1454 | ||||
| 15 | E | 1533 | 1454 | ||||
| 16 | E | 1522 | 1444 | ||||
| 16 | E | 1522 | 1444 | ||||
| 17 | E | 1332 | 1263 | ||||
| 17 | E | 1332 | 1263 | ||||
| 18 | E | 935 | 887 | ||||
| 18 | E | 935 | 887 | ||||
| 19 | E | 816 | 774 | ||||
| 19 | E | 816 | 774 | ||||
| 20 | E | 593 | 562 | ||||
| 20 | E | 593 | 562 | ||||
| 21 | E | 243 | 231 | ||||
| 21 | E | 242 | 230 | ||||
| 22 | E | 211 | 200 | ||||
| 22 | E | 210 | 199 |
| A | B | C |
|---|---|---|
| 0.15704 | 0.15704 | 0.11497 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.476 |
| C2 | 0.000 | 1.697 | -0.523 |
| C3 | 1.470 | -0.849 | -0.523 |
| C4 | -1.470 | -0.849 | -0.523 |
| H5 | 0.000 | 1.513 | -1.599 |
| H6 | 1.310 | -0.756 | -1.599 |
| H7 | -1.310 | -0.756 | -1.599 |
| H8 | -0.884 | 2.274 | -0.249 |
| H9 | 2.411 | -0.371 | -0.249 |
| H10 | -1.527 | -1.902 | -0.249 |
| H11 | 0.884 | 2.274 | -0.249 |
| H12 | 1.527 | -1.902 | -0.249 |
| H13 | -2.411 | -0.371 | -0.249 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9698 | 1.9698 | 1.9698 | 2.5682 | 2.5682 | 2.5682 | 2.5449 | 2.5449 | 2.5449 | 2.5449 | 2.5449 | 2.5449 | C2 | 1.9698 | 2.9399 | 2.9399 | 1.0913 | 2.9825 | 2.9825 | 1.0904 | 3.1885 | 3.9199 | 1.0904 | 3.9199 | 3.1885 | C3 | 1.9698 | 2.9399 | 2.9399 | 2.9825 | 1.0913 | 2.9825 | 3.9199 | 1.0904 | 3.1885 | 3.1885 | 1.0904 | 3.9199 | C4 | 1.9698 | 2.9399 | 2.9399 | 2.9825 | 2.9825 | 1.0913 | 3.1885 | 3.9199 | 1.0904 | 3.9199 | 3.1885 | 1.0904 | H5 | 2.5682 | 1.0913 | 2.9825 | 2.9825 | 2.6206 | 2.6206 | 1.7841 | 3.3445 | 3.9773 | 1.7841 | 3.9773 | 3.3445 | H6 | 2.5682 | 2.9825 | 1.0913 | 2.9825 | 2.6206 | 2.6206 | 3.9773 | 1.7841 | 3.3445 | 3.3445 | 1.7841 | 3.9773 | H7 | 2.5682 | 2.9825 | 2.9825 | 1.0913 | 2.6206 | 2.6206 | 3.3445 | 3.9773 | 1.7841 | 3.9773 | 3.3445 | 1.7841 | H8 | 2.5449 | 1.0904 | 3.9199 | 3.1885 | 1.7841 | 3.9773 | 3.3445 | 4.2251 | 4.2251 | 1.7682 | 4.8220 | 3.0538 | H9 | 2.5449 | 3.1885 | 1.0904 | 3.9199 | 3.3445 | 1.7841 | 3.9773 | 4.2251 | 4.2251 | 3.0538 | 1.7682 | 4.8220 | H10 | 2.5449 | 3.9199 | 3.1885 | 1.0904 | 3.9773 | 3.3445 | 1.7841 | 4.2251 | 4.2251 | 4.8220 | 3.0538 | 1.7682 | H11 | 2.5449 | 1.0904 | 3.1885 | 3.9199 | 1.7841 | 3.3445 | 3.9773 | 1.7682 | 3.0538 | 4.8220 | 4.2251 | 4.2251 | H12 | 2.5449 | 3.9199 | 1.0904 | 3.1885 | 3.9773 | 1.7841 | 3.3445 | 4.8220 | 1.7682 | 3.0538 | 4.2251 | 4.2251 | H13 | 2.5449 | 3.1885 | 3.9199 | 1.0904 | 3.3445 | 3.9773 | 1.7841 | 3.0538 | 4.8220 | 1.7682 | 4.2251 | 4.2251 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 110.765 | As1 | C2 | H8 | 109.123 | |
| As1 | C2 | H11 | 109.123 | As1 | C3 | H6 | 110.765 | |
| As1 | C3 | H9 | 109.123 | As1 | C3 | H12 | 109.123 | |
| As1 | C4 | H7 | 110.765 | As1 | C4 | H10 | 109.123 | |
| As1 | C4 | H13 | 109.123 | C2 | As1 | C3 | 96.533 | |
| C2 | As1 | C4 | 96.533 | C3 | As1 | C4 | 96.533 | |
| H5 | C2 | H8 | 109.717 | H5 | C2 | H11 | 109.717 | |
| H6 | C3 | H9 | 109.717 | H6 | C3 | H12 | 109.717 | |
| H7 | C4 | H10 | 109.717 | H7 | C4 | H13 | 109.717 | |
| H8 | C2 | H11 | 108.353 | H9 | C3 | H12 | 108.353 | |
| H10 | C4 | H13 | 108.353 |