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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 | -2341.990969 |
| Energy at 298.15K | -2341.998111 |
| Nuclear repulsion energy | 287.206888 |
| 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 | 3189 | 2971 | 30.75 | |||
| 2 | A1 | 3111 | 2899 | 16.21 | |||
| 3 | A1 | 1582 | 1474 | 11.87 | |||
| 4 | A1 | 1440 | 1341 | 4.64 | |||
| 5 | A1 | 980 | 913 | 54.77 | |||
| 6 | A1 | 598 | 557 | 2.87 | |||
| 7 | A1 | 222 | 207 | 1.18 | |||
| 8 | A2 | 3194 | 2976 | 0.00 | |||
| 9 | A2 | 1562 | 1455 | 0.00 | |||
| 10 | A2 | 845 | 788 | 0.00 | |||
| 11 | A2 | 140 | 131 | 0.00 | |||
| 12 | E | 3195 | 2977 | 13.40 | |||
| 12 | E | 3195 | 2977 | 13.40 | |||
| 13 | E | 3188 | 2970 | 4.39 | |||
| 13 | E | 3188 | 2970 | 4.39 | |||
| 14 | E | 3110 | 2897 | 16.79 | |||
| 14 | E | 3110 | 2897 | 16.79 | |||
| 15 | E | 1576 | 1468 | 15.04 | |||
| 15 | E | 1576 | 1468 | 15.04 | |||
| 16 | E | 1569 | 1462 | 5.58 | |||
| 16 | E | 1569 | 1462 | 5.58 | |||
| 17 | E | 1415 | 1319 | 4.38 | |||
| 17 | E | 1415 | 1319 | 4.38 | |||
| 18 | E | 987 | 919 | 21.63 | |||
| 18 | E | 987 | 919 | 21.63 | |||
| 19 | E | 869 | 810 | 0.63 | |||
| 19 | E | 869 | 810 | 0.63 | |||
| 20 | E | 608 | 566 | 13.69 | |||
| 20 | E | 608 | 566 | 13.69 | |||
| 21 | E | 205 | 191 | 0.35 | |||
| 21 | E | 205 | 191 | 0.35 | |||
| 22 | E | 157 | 147 | 0.02 | |||
| 22 | E | 157 | 147 | 0.02 |
| A | B | C |
|---|---|---|
| 0.15406 | 0.15406 | 0.11015 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.467 |
| C2 | 0.000 | 1.735 | -0.512 |
| C3 | 1.503 | -0.868 | -0.512 |
| C4 | -1.503 | -0.868 | -0.512 |
| H5 | 0.000 | 1.589 | -1.595 |
| H6 | 1.376 | -0.794 | -1.595 |
| H7 | -1.376 | -0.794 | -1.595 |
| H8 | -0.886 | 2.310 | -0.233 |
| H9 | 2.443 | -0.388 | -0.233 |
| H10 | -1.558 | -1.922 | -0.233 |
| H11 | 0.886 | 2.310 | -0.233 |
| H12 | 1.558 | -1.922 | -0.233 |
| H13 | -2.443 | -0.388 | -0.233 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9923 | 1.9923 | 1.9923 | 2.6031 | 2.6031 | 2.6031 | 2.5710 | 2.5710 | 2.5710 | 2.5710 | 2.5710 | 2.5710 | C2 | 1.9923 | 3.0055 | 3.0055 | 1.0929 | 3.0766 | 3.0766 | 1.0921 | 3.2490 | 3.9849 | 1.0921 | 3.9849 | 3.2490 | C3 | 1.9923 | 3.0055 | 3.0055 | 3.0766 | 1.0929 | 3.0766 | 3.9849 | 1.0921 | 3.2490 | 3.2490 | 1.0921 | 3.9849 | C4 | 1.9923 | 3.0055 | 3.0055 | 3.0766 | 3.0766 | 1.0929 | 3.2490 | 3.9849 | 1.0921 | 3.9849 | 3.2490 | 1.0921 | H5 | 2.6031 | 1.0929 | 3.0766 | 3.0766 | 2.7520 | 2.7520 | 1.7776 | 3.4255 | 4.0753 | 1.7776 | 4.0753 | 3.4255 | H6 | 2.6031 | 3.0766 | 1.0929 | 3.0766 | 2.7520 | 2.7520 | 4.0753 | 1.7776 | 3.4255 | 3.4255 | 1.7776 | 4.0753 | H7 | 2.6031 | 3.0766 | 3.0766 | 1.0929 | 2.7520 | 2.7520 | 3.4255 | 4.0753 | 1.7776 | 4.0753 | 3.4255 | 1.7776 | H8 | 2.5710 | 1.0921 | 3.9849 | 3.2490 | 1.7776 | 4.0753 | 3.4255 | 4.2850 | 4.2850 | 1.7711 | 4.8867 | 3.1155 | H9 | 2.5710 | 3.2490 | 1.0921 | 3.9849 | 3.4255 | 1.7776 | 4.0753 | 4.2850 | 4.2850 | 3.1155 | 1.7711 | 4.8867 | H10 | 2.5710 | 3.9849 | 3.2490 | 1.0921 | 4.0753 | 3.4255 | 1.7776 | 4.2850 | 4.2850 | 4.8867 | 3.1155 | 1.7711 | H11 | 2.5710 | 1.0921 | 3.2490 | 3.9849 | 1.7776 | 3.4255 | 4.0753 | 1.7711 | 3.1155 | 4.8867 | 4.2850 | 4.2850 | H12 | 2.5710 | 3.9849 | 1.0921 | 3.2490 | 4.0753 | 1.7776 | 3.4255 | 4.8867 | 1.7711 | 3.1155 | 4.2850 | 4.2850 | H13 | 2.5710 | 3.2490 | 3.9849 | 1.0921 | 3.4255 | 4.0753 | 1.7776 | 3.1155 | 4.8867 | 1.7711 | 4.2850 | 4.2850 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 111.732 | As1 | C2 | H8 | 109.442 | |
| As1 | C2 | H11 | 109.442 | As1 | C3 | H6 | 111.732 | |
| As1 | C3 | H9 | 109.442 | As1 | C3 | H12 | 109.442 | |
| As1 | C4 | H7 | 111.732 | As1 | C4 | H10 | 109.442 | |
| As1 | C4 | H13 | 109.442 | C2 | As1 | C3 | 97.926 | |
| C2 | As1 | C4 | 97.926 | C3 | As1 | C4 | 97.926 | |
| H5 | C2 | H8 | 108.894 | H5 | C2 | H11 | 108.894 | |
| H6 | C3 | H9 | 108.894 | H6 | C3 | H12 | 108.894 | |
| H7 | C4 | H10 | 108.894 | H7 | C4 | H13 | 108.894 | |
| H8 | C2 | H11 | 108.371 | H9 | C3 | H12 | 108.371 | |
| H10 | C4 | H13 | 108.371 |