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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 | -2342.233835 |
| Energy at 298.15K | -2342.241254 |
| Nuclear repulsion energy | 288.669369 |
| 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 | 3161 | 3007 | 25.77 | |||
| 2 | A1 | 3067 | 2918 | 14.66 | |||
| 3 | A1 | 1587 | 1510 | 7.39 | |||
| 4 | A1 | 1398 | 1330 | 2.51 | |||
| 5 | A1 | 967 | 920 | 39.89 | |||
| 6 | A1 | 596 | 567 | 1.03 | |||
| 7 | A1 | 256 | 243 | 0.28 | |||
| 8 | A2 | 3164 | 3010 | 0.00 | |||
| 9 | A2 | 1561 | 1485 | 0.00 | |||
| 10 | A2 | 820 | 780 | 0.00 | |||
| 11 | A2 | 182 | 173 | 0.00 | |||
| 12 | E | 3164 | 3010 | 12.09 | |||
| 12 | E | 3164 | 3010 | 12.09 | |||
| 13 | E | 3160 | 3006 | 5.25 | |||
| 13 | E | 3160 | 3006 | 5.25 | |||
| 14 | E | 3070 | 2921 | 12.09 | |||
| 14 | E | 3070 | 2921 | 12.09 | |||
| 15 | E | 1575 | 1498 | 9.31 | |||
| 15 | E | 1575 | 1498 | 9.31 | |||
| 16 | E | 1568 | 1492 | 3.41 | |||
| 16 | E | 1568 | 1492 | 3.41 | |||
| 17 | E | 1375 | 1308 | 0.45 | |||
| 17 | E | 1375 | 1308 | 0.45 | |||
| 18 | E | 968 | 921 | 16.89 | |||
| 18 | E | 968 | 921 | 16.89 | |||
| 19 | E | 855 | 814 | 1.59 | |||
| 19 | E | 855 | 814 | 1.59 | |||
| 20 | E | 623 | 593 | 10.71 | |||
| 20 | E | 623 | 593 | 10.71 | |||
| 21 | E | 239 | 227 | 0.07 | |||
| 21 | E | 239 | 227 | 0.07 | |||
| 22 | E | 189 | 179 | 0.00 | |||
| 22 | E | 189 | 179 | 0.00 |
| A | B | C |
|---|---|---|
| 0.15429 | 0.15429 | 0.11443 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.489 |
| C2 | 0.000 | 1.702 | -0.537 |
| C3 | 1.474 | -0.851 | -0.537 |
| C4 | -1.474 | -0.851 | -0.537 |
| H5 | 0.000 | 1.493 | -1.612 |
| H6 | 1.293 | -0.747 | -1.612 |
| H7 | -1.293 | -0.747 | -1.612 |
| H8 | -0.892 | 2.281 | -0.272 |
| H9 | 2.421 | -0.368 | -0.272 |
| H10 | -1.529 | -1.913 | -0.272 |
| H11 | 0.892 | 2.281 | -0.272 |
| H12 | 1.529 | -1.913 | -0.272 |
| H13 | -2.421 | -0.368 | -0.272 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9872 | 1.9872 | 1.9872 | 2.5776 | 2.5776 | 2.5776 | 2.5642 | 2.5642 | 2.5642 | 2.5642 | 2.5642 | 2.5642 | C2 | 1.9872 | 2.9484 | 2.9484 | 1.0960 | 2.9708 | 2.9708 | 1.0953 | 3.1965 | 3.9339 | 1.0953 | 3.9339 | 3.1965 | C3 | 1.9872 | 2.9484 | 2.9484 | 2.9708 | 1.0960 | 2.9708 | 3.9339 | 1.0953 | 3.1965 | 3.1965 | 1.0953 | 3.9339 | C4 | 1.9872 | 2.9484 | 2.9484 | 2.9708 | 2.9708 | 1.0960 | 3.1965 | 3.9339 | 1.0953 | 3.9339 | 3.1965 | 1.0953 | H5 | 2.5776 | 1.0960 | 2.9708 | 2.9708 | 2.5860 | 2.5860 | 1.7924 | 3.3350 | 3.9666 | 1.7924 | 3.9666 | 3.3350 | H6 | 2.5776 | 2.9708 | 1.0960 | 2.9708 | 2.5860 | 2.5860 | 3.9666 | 1.7924 | 3.3350 | 3.3350 | 1.7924 | 3.9666 | H7 | 2.5776 | 2.9708 | 2.9708 | 1.0960 | 2.5860 | 2.5860 | 3.3350 | 3.9666 | 1.7924 | 3.9666 | 3.3350 | 1.7924 | H8 | 2.5642 | 1.0953 | 3.9339 | 3.1965 | 1.7924 | 3.9666 | 3.3350 | 4.2414 | 4.2414 | 1.7833 | 4.8419 | 3.0586 | H9 | 2.5642 | 3.1965 | 1.0953 | 3.9339 | 3.3350 | 1.7924 | 3.9666 | 4.2414 | 4.2414 | 3.0586 | 1.7833 | 4.8419 | H10 | 2.5642 | 3.9339 | 3.1965 | 1.0953 | 3.9666 | 3.3350 | 1.7924 | 4.2414 | 4.2414 | 4.8419 | 3.0586 | 1.7833 | H11 | 2.5642 | 1.0953 | 3.1965 | 3.9339 | 1.7924 | 3.3350 | 3.9666 | 1.7833 | 3.0586 | 4.8419 | 4.2414 | 4.2414 | H12 | 2.5642 | 3.9339 | 1.0953 | 3.1965 | 3.9666 | 1.7924 | 3.3350 | 4.8419 | 1.7833 | 3.0586 | 4.2414 | 4.2414 | H13 | 2.5642 | 3.1965 | 3.9339 | 1.0953 | 3.3350 | 3.9666 | 1.7924 | 3.0586 | 4.8419 | 1.7833 | 4.2414 | 4.2414 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 110.055 | As1 | C2 | H8 | 109.124 | |
| As1 | C2 | H11 | 109.124 | As1 | C3 | H6 | 110.055 | |
| As1 | C3 | H9 | 109.124 | As1 | C3 | H12 | 109.124 | |
| As1 | C4 | H7 | 110.055 | As1 | C4 | H10 | 109.124 | |
| As1 | C4 | H13 | 109.124 | C2 | As1 | C3 | 95.778 | |
| C2 | As1 | C4 | 95.778 | C3 | As1 | C4 | 95.778 | |
| H5 | C2 | H8 | 109.764 | H5 | C2 | H11 | 109.764 | |
| H6 | C3 | H9 | 109.764 | H6 | C3 | H12 | 109.764 | |
| H7 | C4 | H10 | 109.764 | H7 | C4 | H13 | 109.764 | |
| H8 | C2 | H11 | 108.989 | H9 | C3 | H12 | 108.989 | |
| H10 | C4 | H13 | 108.989 |