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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 | -2351.488332 |
| Energy at 298.15K | -2351.495434 |
| Nuclear repulsion energy | 290.561970 |
| 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 | 3188 | 3014 | 40.06 | |||
| 2 | A1 | 3090 | 2921 | 25.87 | |||
| 3 | A1 | 1519 | 1436 | 9.31 | |||
| 4 | A1 | 1361 | 1286 | 3.07 | |||
| 5 | A1 | 943 | 892 | 25.44 | |||
| 6 | A1 | 578 | 546 | 1.99 | |||
| 7 | A1 | 242 | 229 | 1.62 | |||
| 8 | A2 | 3195 | 3021 | 0.00 | |||
| 9 | A2 | 1500 | 1418 | 0.00 | |||
| 10 | A2 | 790 | 747 | 0.00 | |||
| 11 | A2 | 137 | 129 | 0.00 | |||
| 12 | E | 3196 | 3021 | 17.71 | |||
| 12 | E | 3196 | 3021 | 17.71 | |||
| 13 | E | 3187 | 3013 | 5.95 | |||
| 13 | E | 3187 | 3013 | 5.95 | |||
| 14 | E | 3091 | 2922 | 25.81 | |||
| 14 | E | 3091 | 2922 | 25.81 | |||
| 15 | E | 1514 | 1431 | 9.46 | |||
| 15 | E | 1514 | 1431 | 9.46 | |||
| 16 | E | 1504 | 1422 | 4.39 | |||
| 16 | E | 1504 | 1422 | 4.39 | |||
| 17 | E | 1335 | 1262 | 0.49 | |||
| 17 | E | 1335 | 1262 | 0.49 | |||
| 18 | E | 939 | 888 | 12.18 | |||
| 18 | E | 939 | 888 | 12.18 | |||
| 19 | E | 831 | 785 | 0.00 | |||
| 19 | E | 831 | 785 | 0.00 | |||
| 20 | E | 593 | 561 | 14.51 | |||
| 20 | E | 593 | 561 | 14.51 | |||
| 21 | E | 222 | 209 | 0.34 | |||
| 21 | E | 222 | 209 | 0.34 | |||
| 22 | E | 163 | 154 | 0.04 | |||
| 22 | E | 163 | 154 | 0.04 |
| A | B | C |
|---|---|---|
| 0.15714 | 0.15714 | 0.11456 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.474 |
| C2 | 0.000 | 1.700 | -0.519 |
| C3 | 1.472 | -0.850 | -0.519 |
| C4 | -1.472 | -0.850 | -0.519 |
| H5 | 0.000 | 1.520 | -1.596 |
| H6 | 1.316 | -0.760 | -1.596 |
| H7 | -1.316 | -0.760 | -1.596 |
| H8 | -0.884 | 2.280 | -0.253 |
| H9 | 2.417 | -0.374 | -0.253 |
| H10 | -1.533 | -1.906 | -0.253 |
| H11 | 0.884 | 2.280 | -0.253 |
| H12 | 1.533 | -1.906 | -0.253 |
| H13 | -2.417 | -0.374 | -0.253 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9684 | 1.9684 | 1.9684 | 2.5680 | 2.5680 | 2.5680 | 2.5517 | 2.5517 | 2.5517 | 2.5517 | 2.5517 | 2.5517 | C2 | 1.9684 | 2.9438 | 2.9438 | 1.0919 | 2.9903 | 2.9903 | 1.0907 | 3.1958 | 3.9268 | 1.0907 | 3.9268 | 3.1958 | C3 | 1.9684 | 2.9438 | 2.9438 | 2.9903 | 1.0919 | 2.9903 | 3.9268 | 1.0907 | 3.1958 | 3.1958 | 1.0907 | 3.9268 | C4 | 1.9684 | 2.9438 | 2.9438 | 2.9903 | 2.9903 | 1.0919 | 3.1958 | 3.9268 | 1.0907 | 3.9268 | 3.1958 | 1.0907 | H5 | 2.5680 | 1.0919 | 2.9903 | 2.9903 | 2.6325 | 2.6325 | 1.7783 | 3.3514 | 3.9859 | 1.7783 | 3.9859 | 3.3514 | H6 | 2.5680 | 2.9903 | 1.0919 | 2.9903 | 2.6325 | 2.6325 | 3.9859 | 1.7783 | 3.3514 | 3.3514 | 1.7783 | 3.9859 | H7 | 2.5680 | 2.9903 | 2.9903 | 1.0919 | 2.6325 | 2.6325 | 3.3514 | 3.9859 | 1.7783 | 3.9859 | 3.3514 | 1.7783 | H8 | 2.5517 | 1.0907 | 3.9268 | 3.1958 | 1.7783 | 3.9859 | 3.3514 | 4.2363 | 4.2363 | 1.7687 | 4.8340 | 3.0653 | H9 | 2.5517 | 3.1958 | 1.0907 | 3.9268 | 3.3514 | 1.7783 | 3.9859 | 4.2363 | 4.2363 | 3.0653 | 1.7687 | 4.8340 | H10 | 2.5517 | 3.9268 | 3.1958 | 1.0907 | 3.9859 | 3.3514 | 1.7783 | 4.2363 | 4.2363 | 4.8340 | 3.0653 | 1.7687 | H11 | 2.5517 | 1.0907 | 3.1958 | 3.9268 | 1.7783 | 3.3514 | 3.9859 | 1.7687 | 3.0653 | 4.8340 | 4.2363 | 4.2363 | H12 | 2.5517 | 3.9268 | 1.0907 | 3.1958 | 3.9859 | 1.7783 | 3.3514 | 4.8340 | 1.7687 | 3.0653 | 4.2363 | 4.2363 | H13 | 2.5517 | 3.1958 | 3.9268 | 1.0907 | 3.3514 | 3.9859 | 1.7783 | 3.0653 | 4.8340 | 1.7687 | 4.2363 | 4.2363 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 110.820 | As1 | C2 | H8 | 109.693 | |
| As1 | C2 | H11 | 109.693 | As1 | C3 | H6 | 110.820 | |
| As1 | C3 | H9 | 109.693 | As1 | C3 | H12 | 109.693 | |
| As1 | C4 | H7 | 110.820 | As1 | C4 | H10 | 109.693 | |
| As1 | C4 | H13 | 109.693 | C2 | As1 | C3 | 96.794 | |
| C2 | As1 | C4 | 96.794 | C3 | As1 | C4 | 96.794 | |
| H5 | C2 | H8 | 109.124 | H5 | C2 | H11 | 109.124 | |
| H6 | C3 | H9 | 109.124 | H6 | C3 | H12 | 109.124 | |
| H7 | C4 | H10 | 109.124 | H7 | C4 | H13 | 109.124 | |
| H8 | C2 | H11 | 108.342 | H9 | C3 | H12 | 108.342 | |
| H10 | C4 | H13 | 108.342 |