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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 | -2351.404596 |
| Energy at 298.15K | -2351.411959 |
| Nuclear repulsion energy | 290.339754 |
| 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 | 3163 | 3020 | ||||
| 2 | A1 | 3056 | 2918 | ||||
| 3 | A1 | 1547 | 1477 | ||||
| 4 | A1 | 1360 | 1298 | ||||
| 5 | A1 | 936 | 893 | ||||
| 6 | A1 | 574 | 548 | ||||
| 7 | A1 | 262 | 250 | ||||
| 8 | A2 | 3158 | 3016 | ||||
| 9 | A2 | 1516 | 1447 | ||||
| 10 | A2 | 794 | 758 | ||||
| 11 | A2 | 183 | 174 | ||||
| 12 | E | 3164 | 3021 | ||||
| 12 | E | 3164 | 3021 | ||||
| 13 | E | 3158 | 3015 | ||||
| 13 | E | 3158 | 3015 | ||||
| 14 | E | 3059 | 2920 | ||||
| 14 | E | 3058 | 2920 | ||||
| 15 | E | 1530 | 1461 | ||||
| 15 | E | 1530 | 1461 | ||||
| 16 | E | 1521 | 1452 | ||||
| 16 | E | 1521 | 1452 | ||||
| 17 | E | 1334 | 1274 | ||||
| 17 | E | 1334 | 1274 | ||||
| 18 | E | 943 | 900 | ||||
| 18 | E | 943 | 900 | ||||
| 19 | E | 818 | 781 | ||||
| 19 | E | 818 | 781 | ||||
| 20 | E | 595 | 568 | ||||
| 20 | E | 594 | 567 | ||||
| 21 | E | 243 | 232 | ||||
| 21 | E | 242 | 231 | ||||
| 22 | E | 208 | 199 | ||||
| 22 | E | 208 | 198 |
| A | B | C |
|---|---|---|
| 0.15691 | 0.15691 | 0.11471 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.475 |
| C2 | 0.000 | 1.699 | -0.522 |
| C3 | 1.471 | -0.849 | -0.522 |
| C4 | -1.471 | -0.849 | -0.522 |
| H5 | 0.000 | 1.514 | -1.603 |
| H6 | 1.311 | -0.757 | -1.603 |
| H7 | -1.311 | -0.757 | -1.603 |
| H8 | -0.889 | 2.278 | -0.247 |
| H9 | 2.418 | -0.370 | -0.247 |
| H10 | -1.529 | -1.909 | -0.247 |
| H11 | 0.889 | 2.278 | -0.247 |
| H12 | 1.529 | -1.909 | -0.247 |
| H13 | -2.418 | -0.370 | -0.247 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9697 | 1.9697 | 1.9697 | 2.5714 | 2.5714 | 2.5714 | 2.5501 | 2.5501 | 2.5501 | 2.5501 | 2.5501 | 2.5501 | C2 | 1.9697 | 2.9420 | 2.9420 | 1.0973 | 2.9861 | 2.9861 | 1.0962 | 3.1933 | 3.9277 | 1.0962 | 3.9277 | 3.1933 | C3 | 1.9697 | 2.9420 | 2.9420 | 2.9861 | 1.0973 | 2.9861 | 3.9277 | 1.0962 | 3.1933 | 3.1933 | 1.0962 | 3.9277 | C4 | 1.9697 | 2.9420 | 2.9420 | 2.9861 | 2.9861 | 1.0973 | 3.1933 | 3.9277 | 1.0962 | 3.9277 | 3.1933 | 1.0962 | H5 | 2.5714 | 1.0973 | 2.9861 | 2.9861 | 2.6216 | 2.6216 | 1.7929 | 3.3512 | 3.9862 | 1.7929 | 3.9862 | 3.3512 | H6 | 2.5714 | 2.9861 | 1.0973 | 2.9861 | 2.6216 | 2.6216 | 3.9862 | 1.7929 | 3.3512 | 3.3512 | 1.7929 | 3.9862 | H7 | 2.5714 | 2.9861 | 2.9861 | 1.0973 | 2.6216 | 2.6216 | 3.3512 | 3.9862 | 1.7929 | 3.9862 | 3.3512 | 1.7929 | H8 | 2.5501 | 1.0962 | 3.9277 | 3.1933 | 1.7929 | 3.9862 | 3.3512 | 4.2360 | 4.2360 | 1.7775 | 4.8351 | 3.0577 | H9 | 2.5501 | 3.1933 | 1.0962 | 3.9277 | 3.3512 | 1.7929 | 3.9862 | 4.2360 | 4.2360 | 3.0577 | 1.7775 | 4.8351 | H10 | 2.5501 | 3.9277 | 3.1933 | 1.0962 | 3.9862 | 3.3512 | 1.7929 | 4.2360 | 4.2360 | 4.8351 | 3.0577 | 1.7775 | H11 | 2.5501 | 1.0962 | 3.1933 | 3.9277 | 1.7929 | 3.3512 | 3.9862 | 1.7775 | 3.0577 | 4.8351 | 4.2360 | 4.2360 | H12 | 2.5501 | 3.9277 | 1.0962 | 3.1933 | 3.9862 | 1.7929 | 3.3512 | 4.8351 | 1.7775 | 3.0577 | 4.2360 | 4.2360 | H13 | 2.5501 | 3.1933 | 3.9277 | 1.0962 | 3.3512 | 3.9862 | 1.7929 | 3.0577 | 4.8351 | 1.7775 | 4.2360 | 4.2360 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 110.709 | As1 | C2 | H8 | 109.228 | |
| As1 | C2 | H11 | 109.228 | As1 | C3 | H6 | 110.709 | |
| As1 | C3 | H9 | 109.228 | As1 | C3 | H12 | 109.228 | |
| As1 | C4 | H7 | 110.709 | As1 | C4 | H10 | 109.228 | |
| As1 | C4 | H13 | 109.228 | C2 | As1 | C3 | 96.634 | |
| C2 | As1 | C4 | 96.634 | C3 | As1 | C4 | 96.634 | |
| H5 | C2 | H8 | 109.647 | H5 | C2 | H11 | 109.647 | |
| H6 | C3 | H9 | 109.647 | H6 | C3 | H12 | 109.647 | |
| H7 | C4 | H10 | 109.647 | H7 | C4 | H13 | 109.647 | |
| H8 | C2 | H11 | 108.342 | H9 | C3 | H12 | 108.342 | |
| H10 | C4 | H13 | 108.342 |