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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 | -2353.989290 |
| Energy at 298.15K | -2353.996451 |
| Nuclear repulsion energy | 291.131255 |
| 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 | 3177 | 3009 | 28.70 | |||
| 2 | A1 | 3073 | 2910 | 19.27 | |||
| 3 | A1 | 1524 | 1444 | 13.66 | |||
| 4 | A1 | 1355 | 1284 | 6.61 | |||
| 5 | A1 | 941 | 891 | 35.50 | |||
| 6 | A1 | 592 | 560 | 1.53 | |||
| 7 | A1 | 240 | 227 | 0.92 | |||
| 8 | A2 | 3185 | 3016 | 0.00 | |||
| 9 | A2 | 1495 | 1416 | 0.00 | |||
| 10 | A2 | 793 | 751 | 0.00 | |||
| 11 | A2 | 142 | 135 | 0.00 | |||
| 12 | E | 3185 | 3016 | 10.52 | |||
| 12 | E | 3185 | 3016 | 10.52 | |||
| 13 | E | 3178 | 3010 | 3.43 | |||
| 13 | E | 3178 | 3010 | 3.43 | |||
| 14 | E | 3076 | 2913 | 15.89 | |||
| 14 | E | 3076 | 2913 | 15.89 | |||
| 15 | E | 1510 | 1430 | 14.45 | |||
| 15 | E | 1510 | 1430 | 14.45 | |||
| 16 | E | 1503 | 1424 | 4.27 | |||
| 16 | E | 1503 | 1424 | 4.27 | |||
| 17 | E | 1330 | 1260 | 3.62 | |||
| 17 | E | 1330 | 1260 | 3.62 | |||
| 18 | E | 938 | 889 | 15.95 | |||
| 18 | E | 938 | 889 | 15.95 | |||
| 19 | E | 833 | 789 | 0.93 | |||
| 19 | E | 833 | 789 | 0.93 | |||
| 20 | E | 608 | 575 | 14.36 | |||
| 20 | E | 608 | 575 | 14.36 | |||
| 21 | E | 222 | 210 | 0.26 | |||
| 21 | E | 222 | 210 | 0.26 | |||
| 22 | E | 171 | 162 | 0.00 | |||
| 22 | E | 171 | 162 | 0.00 |
| A | B | C |
|---|---|---|
| 0.15769 | 0.15769 | 0.11534 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.475 |
| C2 | 0.000 | 1.693 | -0.520 |
| C3 | 1.466 | -0.847 | -0.520 |
| C4 | -1.466 | -0.847 | -0.520 |
| H5 | 0.000 | 1.513 | -1.598 |
| H6 | 1.311 | -0.757 | -1.598 |
| H7 | -1.311 | -0.757 | -1.598 |
| H8 | -0.884 | 2.275 | -0.254 |
| H9 | 2.413 | -0.372 | -0.254 |
| H10 | -1.528 | -1.903 | -0.254 |
| H11 | 0.884 | 2.275 | -0.254 |
| H12 | 1.528 | -1.903 | -0.254 |
| H13 | -2.413 | -0.372 | -0.254 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9638 | 1.9638 | 1.9638 | 2.5662 | 2.5662 | 2.5662 | 2.5477 | 2.5477 | 2.5477 | 2.5477 | 2.5477 | 2.5477 | C2 | 1.9638 | 2.9325 | 2.9325 | 1.0924 | 2.9799 | 2.9799 | 1.0916 | 3.1868 | 3.9168 | 1.0916 | 3.9168 | 3.1868 | C3 | 1.9638 | 2.9325 | 2.9325 | 2.9799 | 1.0924 | 2.9799 | 3.9168 | 1.0916 | 3.1868 | 3.1868 | 1.0916 | 3.9168 | C4 | 1.9638 | 2.9325 | 2.9325 | 2.9799 | 2.9799 | 1.0924 | 3.1868 | 3.9168 | 1.0916 | 3.9168 | 3.1868 | 1.0916 | H5 | 2.5662 | 1.0924 | 2.9799 | 2.9799 | 2.6210 | 2.6210 | 1.7797 | 3.3435 | 3.9767 | 1.7797 | 3.9767 | 3.3435 | H6 | 2.5662 | 2.9799 | 1.0924 | 2.9799 | 2.6210 | 2.6210 | 3.9767 | 1.7797 | 3.3435 | 3.3435 | 1.7797 | 3.9767 | H7 | 2.5662 | 2.9799 | 2.9799 | 1.0924 | 2.6210 | 2.6210 | 3.3435 | 3.9767 | 1.7797 | 3.9767 | 3.3435 | 1.7797 | H8 | 2.5477 | 1.0916 | 3.9168 | 3.1868 | 1.7797 | 3.9767 | 3.3435 | 4.2281 | 4.2282 | 1.7684 | 4.8252 | 3.0569 | H9 | 2.5477 | 3.1868 | 1.0916 | 3.9168 | 3.3435 | 1.7797 | 3.9767 | 4.2281 | 4.2281 | 3.0569 | 1.7684 | 4.8252 | H10 | 2.5477 | 3.9168 | 3.1868 | 1.0916 | 3.9767 | 3.3435 | 1.7797 | 4.2282 | 4.2281 | 4.8252 | 3.0569 | 1.7684 | H11 | 2.5477 | 1.0916 | 3.1868 | 3.9168 | 1.7797 | 3.3435 | 3.9767 | 1.7684 | 3.0569 | 4.8252 | 4.2282 | 4.2281 | H12 | 2.5477 | 3.9168 | 1.0916 | 3.1868 | 3.9767 | 1.7797 | 3.3435 | 4.8252 | 1.7684 | 3.0569 | 4.2282 | 4.2281 | H13 | 2.5477 | 3.1868 | 3.9168 | 1.0916 | 3.3435 | 3.9767 | 1.7797 | 3.0569 | 4.8252 | 1.7684 | 4.2281 | 4.2281 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 110.968 | As1 | C2 | H8 | 109.665 | |
| As1 | C2 | H11 | 109.665 | As1 | C3 | H6 | 110.968 | |
| As1 | C3 | H9 | 109.665 | As1 | C3 | H12 | 109.665 | |
| As1 | C4 | H7 | 110.968 | As1 | C4 | H10 | 109.665 | |
| As1 | C4 | H13 | 109.665 | C2 | As1 | C3 | 96.598 | |
| C2 | As1 | C4 | 96.598 | C3 | As1 | C4 | 96.598 | |
| H5 | C2 | H8 | 109.147 | H5 | C2 | H11 | 109.147 | |
| H6 | C3 | H9 | 109.147 | H6 | C3 | H12 | 109.147 | |
| H7 | C4 | H10 | 109.147 | H7 | C4 | H13 | 109.147 | |
| H8 | C2 | H11 | 108.197 | H9 | C3 | H12 | 108.197 | |
| H10 | C4 | H13 | 108.197 |