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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 | -2342.044355 |
| Energy at 298.15K | -2342.051350 |
| Nuclear repulsion energy | 285.498442 |
| 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 | 3102 | 3006 | 33.16 | |||
| 2 | A1 | 3023 | 2930 | 17.22 | |||
| 3 | A1 | 1547 | 1499 | 10.04 | |||
| 4 | A1 | 1401 | 1358 | 3.21 | |||
| 5 | A1 | 951 | 922 | 48.78 | |||
| 6 | A1 | 574 | 556 | 2.63 | |||
| 7 | A1 | 214 | 208 | 1.13 | |||
| 8 | A2 | 3108 | 3012 | 0.00 | |||
| 9 | A2 | 1527 | 1480 | 0.00 | |||
| 10 | A2 | 826 | 800 | 0.00 | |||
| 11 | A2 | 137 | 133 | 0.00 | |||
| 12 | E | 3109 | 3013 | 15.35 | |||
| 12 | E | 3109 | 3013 | 15.35 | |||
| 13 | E | 3101 | 3005 | 5.48 | |||
| 13 | E | 3101 | 3005 | 5.48 | |||
| 14 | E | 3025 | 2931 | 17.41 | |||
| 14 | E | 3025 | 2931 | 17.41 | |||
| 15 | E | 1540 | 1493 | 12.93 | |||
| 15 | E | 1540 | 1493 | 12.93 | |||
| 16 | E | 1534 | 1487 | 4.72 | |||
| 16 | E | 1534 | 1487 | 4.72 | |||
| 17 | E | 1377 | 1334 | 1.87 | |||
| 17 | E | 1377 | 1334 | 1.87 | |||
| 18 | E | 960 | 931 | 19.22 | |||
| 18 | E | 960 | 931 | 19.22 | |||
| 19 | E | 847 | 821 | 0.66 | |||
| 19 | E | 847 | 821 | 0.66 | |||
| 20 | E | 583 | 565 | 11.87 | |||
| 20 | E | 583 | 565 | 11.87 | |||
| 21 | E | 198 | 191 | 0.31 | |||
| 21 | E | 198 | 191 | 0.31 | |||
| 22 | E | 151 | 147 | 0.03 | |||
| 22 | E | 151 | 147 | 0.03 |
| A | B | C |
|---|---|---|
| 0.15192 | 0.15192 | 0.10944 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.475 |
| C2 | 0.000 | 1.741 | -0.521 |
| C3 | 1.508 | -0.870 | -0.521 |
| C4 | -1.508 | -0.870 | -0.521 |
| H5 | 0.000 | 1.583 | -1.609 |
| H6 | 1.371 | -0.792 | -1.609 |
| H7 | -1.371 | -0.792 | -1.609 |
| H8 | -0.891 | 2.320 | -0.244 |
| H9 | 2.455 | -0.388 | -0.244 |
| H10 | -1.564 | -1.932 | -0.244 |
| H11 | 0.891 | 2.320 | -0.244 |
| H12 | 1.564 | -1.932 | -0.244 |
| H13 | -2.455 | -0.388 | -0.244 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 2.0056 | 2.0056 | 2.0056 | 2.6175 | 2.6175 | 2.6175 | 2.5877 | 2.5877 | 2.5877 | 2.5877 | 2.5877 | 2.5877 | C2 | 2.0056 | 3.0152 | 3.0152 | 1.0996 | 3.0787 | 3.0787 | 1.0986 | 3.2615 | 4.0016 | 1.0986 | 4.0016 | 3.2615 | C3 | 2.0056 | 3.0152 | 3.0152 | 3.0787 | 1.0996 | 3.0787 | 4.0016 | 1.0986 | 3.2615 | 3.2615 | 1.0986 | 4.0016 | C4 | 2.0056 | 3.0152 | 3.0152 | 3.0787 | 3.0787 | 1.0996 | 3.2615 | 4.0016 | 1.0986 | 4.0016 | 3.2615 | 1.0986 | H5 | 2.6175 | 1.0996 | 3.0787 | 3.0787 | 2.7426 | 2.7426 | 1.7889 | 3.4319 | 4.0826 | 1.7889 | 4.0826 | 3.4319 | H6 | 2.6175 | 3.0787 | 1.0996 | 3.0787 | 2.7426 | 2.7426 | 4.0826 | 1.7889 | 3.4319 | 3.4319 | 1.7889 | 4.0826 | H7 | 2.6175 | 3.0787 | 3.0787 | 1.0996 | 2.7426 | 2.7426 | 3.4319 | 4.0826 | 1.7889 | 4.0826 | 3.4319 | 1.7889 | H8 | 2.5877 | 1.0986 | 4.0016 | 3.2615 | 1.7889 | 4.0826 | 3.4319 | 4.3053 | 4.3053 | 1.7827 | 4.9103 | 3.1276 | H9 | 2.5877 | 3.2615 | 1.0986 | 4.0016 | 3.4319 | 1.7889 | 4.0826 | 4.3053 | 4.3053 | 3.1276 | 1.7827 | 4.9103 | H10 | 2.5877 | 4.0016 | 3.2615 | 1.0986 | 4.0826 | 3.4319 | 1.7889 | 4.3053 | 4.3053 | 4.9103 | 3.1276 | 1.7827 | H11 | 2.5877 | 1.0986 | 3.2615 | 4.0016 | 1.7889 | 3.4319 | 4.0826 | 1.7827 | 3.1276 | 4.9103 | 4.3053 | 4.3053 | H12 | 2.5877 | 4.0016 | 1.0986 | 3.2615 | 4.0826 | 1.7889 | 3.4319 | 4.9103 | 1.7827 | 3.1276 | 4.3053 | 4.3053 | H13 | 2.5877 | 3.2615 | 4.0016 | 1.0986 | 3.4319 | 4.0826 | 1.7889 | 3.1276 | 4.9103 | 1.7827 | 4.3053 | 4.3053 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 111.544 | As1 | C2 | H8 | 109.444 | |
| As1 | C2 | H11 | 109.444 | As1 | C3 | H6 | 111.545 | |
| As1 | C3 | H9 | 109.444 | As1 | C3 | H12 | 109.444 | |
| As1 | C4 | H7 | 111.545 | As1 | C4 | H10 | 109.444 | |
| As1 | C4 | H13 | 109.444 | C2 | As1 | C3 | 97.477 | |
| C2 | As1 | C4 | 97.477 | C3 | As1 | C4 | 97.477 | |
| H5 | C2 | H8 | 108.944 | H5 | C2 | H11 | 108.944 | |
| H6 | C3 | H9 | 108.944 | H6 | C3 | H12 | 108.944 | |
| H7 | C4 | H10 | 108.944 | H7 | C4 | H13 | 108.944 | |
| H8 | C2 | H11 | 108.464 | H9 | C3 | H12 | 108.464 | |
| H10 | C4 | H13 | 108.464 |