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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 | -2342.250623 |
| Energy at 298.15K | -2342.258050 |
| Nuclear repulsion energy | 288.828156 |
| 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 | 3162 | 2997 | 25.56 | |||
| 2 | A1 | 3068 | 2909 | 14.58 | |||
| 3 | A1 | 1587 | 1505 | 7.39 | |||
| 4 | A1 | 1398 | 1325 | 2.61 | |||
| 5 | A1 | 966 | 916 | 39.97 | |||
| 6 | A1 | 597 | 566 | 1.04 | |||
| 7 | A1 | 257 | 243 | 0.29 | |||
| 8 | A2 | 3165 | 3000 | 0.00 | |||
| 9 | A2 | 1561 | 1479 | 0.00 | |||
| 10 | A2 | 819 | 776 | 0.00 | |||
| 11 | A2 | 183 | 173 | 0.00 | |||
| 12 | E | 3165 | 3001 | 11.97 | |||
| 12 | E | 3165 | 3001 | 11.97 | |||
| 13 | E | 3161 | 2997 | 5.19 | |||
| 13 | E | 3161 | 2997 | 5.19 | |||
| 14 | E | 3071 | 2911 | 11.98 | |||
| 14 | E | 3071 | 2911 | 11.98 | |||
| 15 | E | 1575 | 1493 | 9.45 | |||
| 15 | E | 1575 | 1493 | 9.45 | |||
| 16 | E | 1568 | 1487 | 3.34 | |||
| 16 | E | 1568 | 1487 | 3.34 | |||
| 17 | E | 1375 | 1304 | 0.52 | |||
| 17 | E | 1375 | 1304 | 0.52 | |||
| 18 | E | 967 | 917 | 16.94 | |||
| 18 | E | 967 | 917 | 16.94 | |||
| 19 | E | 854 | 810 | 1.56 | |||
| 19 | E | 854 | 810 | 1.56 | |||
| 20 | E | 624 | 591 | 10.79 | |||
| 20 | E | 624 | 591 | 10.79 | |||
| 21 | E | 240 | 228 | 0.07 | |||
| 21 | E | 240 | 228 | 0.07 | |||
| 22 | E | 190 | 180 | 0.00 | |||
| 22 | E | 190 | 180 | 0.00 |
| A | B | C |
|---|---|---|
| 0.15446 | 0.15446 | 0.11458 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.489 |
| C2 | 0.000 | 1.701 | -0.536 |
| C3 | 1.473 | -0.851 | -0.536 |
| C4 | -1.473 | -0.851 | -0.536 |
| H5 | 0.000 | 1.492 | -1.612 |
| H6 | 1.292 | -0.746 | -1.612 |
| H7 | -1.292 | -0.746 | -1.612 |
| H8 | -0.892 | 2.279 | -0.272 |
| H9 | 2.420 | -0.368 | -0.272 |
| H10 | -1.528 | -1.912 | -0.272 |
| H11 | 0.892 | 2.279 | -0.272 |
| H12 | 1.528 | -1.912 | -0.272 |
| H13 | -2.420 | -0.368 | -0.272 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9861 | 1.9861 | 1.9861 | 2.5762 | 2.5762 | 2.5762 | 2.5627 | 2.5627 | 2.5627 | 2.5627 | 2.5627 | 2.5627 | C2 | 1.9861 | 2.9464 | 2.9464 | 1.0958 | 2.9686 | 2.9686 | 1.0951 | 3.1945 | 3.9317 | 1.0951 | 3.9317 | 3.1945 | C3 | 1.9861 | 2.9464 | 2.9464 | 2.9686 | 1.0958 | 2.9686 | 3.9317 | 1.0951 | 3.1945 | 3.1945 | 1.0951 | 3.9317 | C4 | 1.9861 | 2.9464 | 2.9464 | 2.9686 | 2.9686 | 1.0958 | 3.1945 | 3.9317 | 1.0951 | 3.9317 | 3.1945 | 1.0951 | H5 | 2.5762 | 1.0958 | 2.9686 | 2.9686 | 2.5834 | 2.5834 | 1.7923 | 3.3329 | 3.9641 | 1.7923 | 3.9641 | 3.3329 | H6 | 2.5762 | 2.9686 | 1.0958 | 2.9686 | 2.5834 | 2.5834 | 3.9641 | 1.7923 | 3.3329 | 3.3329 | 1.7923 | 3.9641 | H7 | 2.5762 | 2.9686 | 2.9686 | 1.0958 | 2.5834 | 2.5834 | 3.3329 | 3.9641 | 1.7923 | 3.9641 | 3.3329 | 1.7923 | H8 | 2.5627 | 1.0951 | 3.9317 | 3.1945 | 1.7923 | 3.9641 | 3.3329 | 4.2391 | 4.2391 | 1.7830 | 4.8393 | 3.0563 | H9 | 2.5627 | 3.1945 | 1.0951 | 3.9317 | 3.3329 | 1.7923 | 3.9641 | 4.2391 | 4.2391 | 3.0563 | 1.7830 | 4.8393 | H10 | 2.5627 | 3.9317 | 3.1945 | 1.0951 | 3.9641 | 3.3329 | 1.7923 | 4.2391 | 4.2391 | 4.8393 | 3.0563 | 1.7830 | H11 | 2.5627 | 1.0951 | 3.1945 | 3.9317 | 1.7923 | 3.3329 | 3.9641 | 1.7830 | 3.0563 | 4.8393 | 4.2391 | 4.2391 | H12 | 2.5627 | 3.9317 | 1.0951 | 3.1945 | 3.9641 | 1.7923 | 3.3329 | 4.8393 | 1.7830 | 3.0563 | 4.2391 | 4.2391 | H13 | 2.5627 | 3.1945 | 3.9317 | 1.0951 | 3.3329 | 3.9641 | 1.7923 | 3.0563 | 4.8393 | 1.7830 | 4.2391 | 4.2391 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 110.043 | As1 | C2 | H8 | 109.108 | |
| As1 | C2 | H11 | 109.108 | As1 | C3 | H6 | 110.043 | |
| As1 | C3 | H9 | 109.108 | As1 | C3 | H12 | 109.108 | |
| As1 | C4 | H7 | 110.043 | As1 | C4 | H10 | 109.108 | |
| As1 | C4 | H13 | 109.108 | C2 | As1 | C3 | 95.766 | |
| C2 | As1 | C4 | 95.766 | C3 | As1 | C4 | 95.766 | |
| H5 | C2 | H8 | 109.783 | H5 | C2 | H11 | 109.783 | |
| H6 | C3 | H9 | 109.783 | H6 | C3 | H12 | 109.783 | |
| H7 | C4 | H10 | 109.783 | H7 | C4 | H13 | 109.783 | |
| H8 | C2 | H11 | 108.993 | H9 | C3 | H12 | 108.993 | |
| H10 | C4 | H13 | 108.993 |