| |
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 | -2351.334385 |
| Energy at 298.15K | -2351.341831 |
| HF Energy | -2350.835821 |
| Nuclear repulsion energy | 291.646621 |
| 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 | 3214 | 3031 | 23.56 | |||
| 2 | A1 | 3105 | 2928 | 13.91 | |||
| 3 | A1 | 1565 | 1476 | 6.45 | |||
| 4 | A1 | 1374 | 1295 | 3.71 | |||
| 5 | A1 | 947 | 893 | 37.29 | |||
| 6 | A1 | 590 | 556 | 1.39 | |||
| 7 | A1 | 267 | 251 | 0.44 | |||
| 8 | A2 | 3219 | 3035 | 0.00 | |||
| 9 | A2 | 1533 | 1445 | 0.00 | |||
| 10 | A2 | 805 | 759 | 0.00 | |||
| 11 | A2 | 185 | 175 | 0.00 | |||
| 12 | E | 3219 | 3036 | 9.32 | |||
| 12 | E | 3219 | 3036 | 9.32 | |||
| 13 | E | 3215 | 3031 | 3.11 | |||
| 13 | E | 3215 | 3031 | 3.11 | |||
| 14 | E | 3108 | 2931 | 10.88 | |||
| 14 | E | 3108 | 2931 | 10.88 | |||
| 15 | E | 1548 | 1460 | 10.11 | |||
| 15 | E | 1548 | 1460 | 10.11 | |||
| 16 | E | 1538 | 1451 | 2.95 | |||
| 16 | E | 1538 | 1451 | 2.95 | |||
| 17 | E | 1348 | 1271 | 0.99 | |||
| 17 | E | 1348 | 1271 | 0.99 | |||
| 18 | E | 955 | 901 | 18.13 | |||
| 18 | E | 955 | 901 | 18.13 | |||
| 19 | E | 829 | 782 | 0.54 | |||
| 19 | E | 829 | 782 | 0.54 | |||
| 20 | E | 609 | 574 | 13.47 | |||
| 20 | E | 609 | 574 | 13.47 | |||
| 21 | E | 246 | 232 | 0.13 | |||
| 21 | E | 246 | 232 | 0.13 | |||
| 22 | E | 212 | 200 | 0.01 | |||
| 22 | E | 212 | 200 | 0.01 |
| A | B | C |
|---|---|---|
| 0.15845 | 0.15845 | 0.11557 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.472 |
| C2 | 0.000 | 1.688 | -0.519 |
| C3 | 1.462 | -0.844 | -0.519 |
| C4 | -1.462 | -0.844 | -0.519 |
| H5 | 0.000 | 1.507 | -1.597 |
| H6 | 1.305 | -0.753 | -1.597 |
| H7 | -1.305 | -0.753 | -1.597 |
| H8 | -0.886 | 2.263 | -0.241 |
| H9 | 2.403 | -0.365 | -0.241 |
| H10 | -1.517 | -1.899 | -0.241 |
| H11 | 0.886 | 2.263 | -0.241 |
| H12 | 1.517 | -1.899 | -0.241 |
| H13 | -2.403 | -0.365 | -0.241 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9575 | 1.9575 | 1.9575 | 2.5596 | 2.5596 | 2.5596 | 2.5328 | 2.5328 | 2.5328 | 2.5328 | 2.5328 | 2.5328 | C2 | 1.9575 | 2.9234 | 2.9234 | 1.0928 | 2.9705 | 2.9705 | 1.0922 | 3.1724 | 3.9041 | 1.0922 | 3.9041 | 3.1724 | C3 | 1.9575 | 2.9234 | 2.9234 | 2.9705 | 1.0928 | 2.9705 | 3.9041 | 1.0922 | 3.1724 | 3.1724 | 1.0922 | 3.9041 | C4 | 1.9575 | 2.9234 | 2.9234 | 2.9705 | 2.9705 | 1.0928 | 3.1724 | 3.9041 | 1.0922 | 3.9041 | 3.1724 | 1.0922 | H5 | 2.5596 | 1.0928 | 2.9705 | 2.9705 | 2.6099 | 2.6099 | 1.7876 | 3.3339 | 3.9671 | 1.7876 | 3.9671 | 3.3339 | H6 | 2.5596 | 2.9705 | 1.0928 | 2.9705 | 2.6099 | 2.6099 | 3.9671 | 1.7876 | 3.3339 | 3.3339 | 1.7876 | 3.9671 | H7 | 2.5596 | 2.9705 | 2.9705 | 1.0928 | 2.6099 | 2.6099 | 3.3339 | 3.9671 | 1.7876 | 3.9671 | 3.3339 | 1.7876 | H8 | 2.5328 | 1.0922 | 3.9041 | 3.1724 | 1.7876 | 3.9671 | 3.3339 | 4.2095 | 4.2095 | 1.7713 | 4.8057 | 3.0344 | H9 | 2.5328 | 3.1724 | 1.0922 | 3.9041 | 3.3339 | 1.7876 | 3.9671 | 4.2095 | 4.2095 | 3.0344 | 1.7713 | 4.8057 | H10 | 2.5328 | 3.9041 | 3.1724 | 1.0922 | 3.9671 | 3.3339 | 1.7876 | 4.2095 | 4.2095 | 4.8057 | 3.0344 | 1.7713 | H11 | 2.5328 | 1.0922 | 3.1724 | 3.9041 | 1.7876 | 3.3339 | 3.9671 | 1.7713 | 3.0344 | 4.8057 | 4.2095 | 4.2095 | H12 | 2.5328 | 3.9041 | 1.0922 | 3.1724 | 3.9671 | 1.7876 | 3.3339 | 4.8057 | 1.7713 | 3.0344 | 4.2095 | 4.2095 | H13 | 2.5328 | 3.1724 | 3.9041 | 1.0922 | 3.3339 | 3.9671 | 1.7876 | 3.0344 | 4.8057 | 1.7713 | 4.2095 | 4.2095 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 110.893 | As1 | C2 | H8 | 108.977 | |
| As1 | C2 | H11 | 108.977 | As1 | C3 | H6 | 110.893 | |
| As1 | C3 | H9 | 108.977 | As1 | C3 | H12 | 108.977 | |
| As1 | C4 | H7 | 110.893 | As1 | C4 | H10 | 108.977 | |
| As1 | C4 | H13 | 108.977 | C2 | As1 | C3 | 96.618 | |
| C2 | As1 | C4 | 96.618 | C3 | As1 | C4 | 96.618 | |
| H5 | C2 | H8 | 109.792 | H5 | C2 | H11 | 109.792 | |
| H6 | C3 | H9 | 109.792 | H6 | C3 | H12 | 109.792 | |
| H7 | C4 | H10 | 109.792 | H7 | C4 | H13 | 109.792 | |
| H8 | C2 | H11 | 108.361 | H9 | C3 | H12 | 108.361 | |
| H10 | C4 | H13 | 108.361 |