| |
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 | -2353.592859 |
| Energy at 298.15K | -2353.599973 |
| Nuclear repulsion energy | 289.883647 |
| 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 | 3185 | 3034 | 24.60 | |||
| 2 | A1 | 3072 | 2926 | 15.30 | |||
| 3 | A1 | 1476 | 1405 | 7.93 | |||
| 4 | A1 | 1302 | 1240 | 3.31 | |||
| 5 | A1 | 910 | 867 | 27.90 | |||
| 6 | A1 | 593 | 565 | 1.90 | |||
| 7 | A1 | 234 | 223 | 0.83 | |||
| 8 | A2 | 3192 | 3040 | 0.00 | |||
| 9 | A2 | 1452 | 1383 | 0.00 | |||
| 10 | A2 | 763 | 727 | 0.00 | |||
| 11 | A2 | 150 | 143 | 0.00 | |||
| 12 | E | 3192 | 3040 | 8.77 | |||
| 12 | E | 3192 | 3040 | 8.77 | |||
| 13 | E | 3186 | 3035 | 2.89 | |||
| 13 | E | 3186 | 3035 | 2.89 | |||
| 14 | E | 3075 | 2929 | 15.72 | |||
| 14 | E | 3075 | 2929 | 15.72 | |||
| 15 | E | 1467 | 1397 | 7.59 | |||
| 15 | E | 1467 | 1397 | 7.59 | |||
| 16 | E | 1457 | 1388 | 4.70 | |||
| 16 | E | 1457 | 1388 | 4.70 | |||
| 17 | E | 1277 | 1216 | 0.12 | |||
| 17 | E | 1277 | 1216 | 0.12 | |||
| 18 | E | 909 | 866 | 14.97 | |||
| 18 | E | 909 | 866 | 14.97 | |||
| 19 | E | 804 | 766 | 0.75 | |||
| 19 | E | 804 | 766 | 0.75 | |||
| 20 | E | 610 | 581 | 16.70 | |||
| 20 | E | 610 | 581 | 16.70 | |||
| 21 | E | 219 | 208 | 0.25 | |||
| 21 | E | 219 | 208 | 0.25 | |||
| 22 | E | 171 | 163 | 0.02 | |||
| 22 | E | 171 | 163 | 0.02 |
| A | B | C |
|---|---|---|
| 0.15649 | 0.15649 | 0.11452 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.477 |
| C2 | 0.000 | 1.698 | -0.522 |
| C3 | 1.470 | -0.849 | -0.522 |
| C4 | -1.470 | -0.849 | -0.522 |
| H5 | 0.000 | 1.520 | -1.611 |
| H6 | 1.316 | -0.760 | -1.611 |
| H7 | -1.316 | -0.760 | -1.611 |
| H8 | -0.893 | 2.286 | -0.251 |
| H9 | 2.426 | -0.370 | -0.251 |
| H10 | -1.533 | -1.916 | -0.251 |
| H11 | 0.893 | 2.286 | -0.251 |
| H12 | 1.533 | -1.916 | -0.251 |
| H13 | -2.426 | -0.370 | -0.251 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9697 | 1.9697 | 1.9697 | 2.5824 | 2.5824 | 2.5824 | 2.5598 | 2.5598 | 2.5598 | 2.5598 | 2.5598 | 2.5598 | C2 | 1.9697 | 2.9410 | 2.9410 | 1.1037 | 2.9936 | 2.9936 | 1.1028 | 3.1991 | 3.9353 | 1.1028 | 3.9353 | 3.1991 | C3 | 1.9697 | 2.9410 | 2.9410 | 2.9936 | 1.1037 | 2.9936 | 3.9353 | 1.1029 | 3.1991 | 3.1991 | 1.1028 | 3.9353 | C4 | 1.9697 | 2.9410 | 2.9410 | 2.9936 | 2.9936 | 1.1037 | 3.1991 | 3.9353 | 1.1028 | 3.9353 | 3.1991 | 1.1029 | H5 | 2.5824 | 1.1037 | 2.9936 | 2.9936 | 2.6329 | 2.6329 | 1.7980 | 3.3624 | 4.0010 | 1.7980 | 4.0010 | 3.3624 | H6 | 2.5824 | 2.9936 | 1.1037 | 2.9936 | 2.6329 | 2.6329 | 4.0010 | 1.7980 | 3.3624 | 3.3624 | 1.7980 | 4.0010 | H7 | 2.5824 | 2.9936 | 2.9936 | 1.1037 | 2.6329 | 2.6329 | 3.3624 | 4.0010 | 1.7980 | 4.0010 | 3.3624 | 1.7980 | H8 | 2.5598 | 1.1028 | 3.9353 | 3.1991 | 1.7980 | 4.0010 | 3.3624 | 4.2507 | 4.2507 | 1.7861 | 4.8523 | 3.0662 | H9 | 2.5598 | 3.1991 | 1.1029 | 3.9353 | 3.3624 | 1.7980 | 4.0010 | 4.2507 | 4.2507 | 3.0662 | 1.7861 | 4.8523 | H10 | 2.5598 | 3.9353 | 3.1991 | 1.1028 | 4.0010 | 3.3624 | 1.7980 | 4.2507 | 4.2507 | 4.8523 | 3.0662 | 1.7861 | H11 | 2.5598 | 1.1028 | 3.1991 | 3.9353 | 1.7980 | 3.3624 | 4.0010 | 1.7861 | 3.0662 | 4.8523 | 4.2507 | 4.2507 | H12 | 2.5598 | 3.9353 | 1.1028 | 3.1991 | 4.0010 | 1.7980 | 3.3624 | 4.8523 | 1.7861 | 3.0662 | 4.2507 | 4.2507 | H13 | 2.5598 | 3.1991 | 3.9353 | 1.1029 | 3.3624 | 4.0010 | 1.7980 | 3.0662 | 4.8523 | 1.7861 | 4.2507 | 4.2507 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 111.178 | As1 | C2 | H8 | 109.590 | |
| As1 | C2 | H11 | 109.590 | As1 | C3 | H6 | 111.178 | |
| As1 | C3 | H9 | 109.590 | As1 | C3 | H12 | 109.590 | |
| As1 | C4 | H7 | 111.178 | As1 | C4 | H10 | 109.590 | |
| As1 | C4 | H13 | 109.590 | C2 | As1 | C3 | 96.585 | |
| C2 | As1 | C4 | 96.585 | C3 | As1 | C4 | 96.585 | |
| H5 | C2 | H8 | 109.140 | H5 | C2 | H11 | 109.140 | |
| H6 | C3 | H9 | 109.140 | H6 | C3 | H12 | 109.140 | |
| H7 | C4 | H10 | 109.140 | H7 | C4 | H13 | 109.140 | |
| H8 | C2 | H11 | 108.146 | H9 | C3 | H12 | 108.146 | |
| H10 | C4 | H13 | 108.146 |