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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 | -2351.486954 |
| Energy at 298.15K | -2351.494137 |
| Nuclear repulsion energy | 292.626153 |
| 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 | 3221 | 3025 | 30.63 | |||
| 2 | A1 | 3110 | 2920 | 24.63 | |||
| 3 | A1 | 1516 | 1424 | 11.29 | |||
| 4 | A1 | 1355 | 1273 | 4.81 | |||
| 5 | A1 | 942 | 885 | 25.31 | |||
| 6 | A1 | 595 | 559 | 1.85 | |||
| 7 | A1 | 244 | 229 | 1.58 | |||
| 8 | A2 | 3233 | 3036 | 0.00 | |||
| 9 | A2 | 1495 | 1404 | 0.00 | |||
| 10 | A2 | 788 | 741 | 0.00 | |||
| 11 | A2 | 142 | 134 | 0.00 | |||
| 12 | E | 3233 | 3036 | 10.71 | |||
| 12 | E | 3233 | 3036 | 10.71 | |||
| 13 | E | 3222 | 3026 | 3.52 | |||
| 13 | E | 3222 | 3026 | 3.52 | |||
| 14 | E | 3113 | 2923 | 19.99 | |||
| 14 | E | 3113 | 2923 | 19.99 | |||
| 15 | E | 1511 | 1419 | 11.12 | |||
| 15 | E | 1511 | 1419 | 11.12 | |||
| 16 | E | 1501 | 1409 | 5.74 | |||
| 16 | E | 1501 | 1409 | 5.74 | |||
| 17 | E | 1328 | 1247 | 2.13 | |||
| 17 | E | 1328 | 1247 | 2.13 | |||
| 18 | E | 941 | 883 | 12.33 | |||
| 18 | E | 941 | 883 | 12.33 | |||
| 19 | E | 832 | 781 | 0.01 | |||
| 19 | E | 832 | 781 | 0.01 | |||
| 20 | E | 610 | 573 | 15.46 | |||
| 20 | E | 610 | 573 | 15.46 | |||
| 21 | E | 227 | 213 | 0.32 | |||
| 21 | E | 227 | 213 | 0.32 | |||
| 22 | E | 170 | 160 | 0.04 | |||
| 22 | E | 170 | 160 | 0.04 |
| A | B | C |
|---|---|---|
| 0.15944 | 0.15944 | 0.11647 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.472 |
| C2 | 0.000 | 1.685 | -0.516 |
| C3 | 1.459 | -0.842 | -0.516 |
| C4 | -1.459 | -0.842 | -0.516 |
| H5 | 0.000 | 1.502 | -1.590 |
| H6 | 1.301 | -0.751 | -1.590 |
| H7 | -1.301 | -0.751 | -1.590 |
| H8 | -0.882 | 2.265 | -0.251 |
| H9 | 2.403 | -0.368 | -0.251 |
| H10 | -1.520 | -1.896 | -0.251 |
| H11 | 0.882 | 2.265 | -0.251 |
| H12 | 1.520 | -1.896 | -0.251 |
| H13 | -2.403 | -0.368 | -0.251 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9528 | 1.9528 | 1.9528 | 2.5512 | 2.5512 | 2.5512 | 2.5358 | 2.5358 | 2.5358 | 2.5358 | 2.5358 | 2.5358 | C2 | 1.9528 | 2.9182 | 2.9182 | 1.0899 | 2.9634 | 2.9634 | 1.0884 | 3.1714 | 3.8996 | 1.0884 | 3.8996 | 3.1714 | C3 | 1.9528 | 2.9182 | 2.9182 | 2.9634 | 1.0899 | 2.9634 | 3.8996 | 1.0884 | 3.1714 | 3.1714 | 1.0884 | 3.8996 | C4 | 1.9528 | 2.9182 | 2.9182 | 2.9634 | 2.9634 | 1.0899 | 3.1714 | 3.8996 | 1.0884 | 3.8996 | 3.1714 | 1.0884 | H5 | 2.5512 | 1.0899 | 2.9634 | 2.9634 | 2.6022 | 2.6022 | 1.7756 | 3.3264 | 3.9568 | 1.7756 | 3.9568 | 3.3264 | H6 | 2.5512 | 2.9634 | 1.0899 | 2.9634 | 2.6022 | 2.6022 | 3.9568 | 1.7756 | 3.3264 | 3.3264 | 1.7756 | 3.9568 | H7 | 2.5512 | 2.9634 | 2.9634 | 1.0899 | 2.6022 | 2.6022 | 3.3264 | 3.9568 | 1.7756 | 3.9568 | 3.3264 | 1.7756 | H8 | 2.5358 | 1.0884 | 3.8996 | 3.1714 | 1.7756 | 3.9568 | 3.3264 | 4.2099 | 4.2099 | 1.7644 | 4.8050 | 3.0407 | H9 | 2.5358 | 3.1714 | 1.0884 | 3.8996 | 3.3264 | 1.7756 | 3.9568 | 4.2099 | 4.2099 | 3.0407 | 1.7644 | 4.8050 | H10 | 2.5358 | 3.8996 | 3.1714 | 1.0884 | 3.9568 | 3.3264 | 1.7756 | 4.2099 | 4.2099 | 4.8050 | 3.0407 | 1.7644 | H11 | 2.5358 | 1.0884 | 3.1714 | 3.8996 | 1.7756 | 3.3264 | 3.9568 | 1.7644 | 3.0407 | 4.8050 | 4.2099 | 4.2099 | H12 | 2.5358 | 3.8996 | 1.0884 | 3.1714 | 3.9568 | 1.7756 | 3.3264 | 4.8050 | 1.7644 | 3.0407 | 4.2099 | 4.2099 | H13 | 2.5358 | 3.1714 | 3.8996 | 1.0884 | 3.3264 | 3.9568 | 1.7756 | 3.0407 | 4.8050 | 1.7644 | 4.2099 | 4.2099 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 110.736 | As1 | C2 | H8 | 109.689 | |
| As1 | C2 | H11 | 109.689 | As1 | C3 | H6 | 110.736 | |
| As1 | C3 | H9 | 109.689 | As1 | C3 | H12 | 109.689 | |
| As1 | C4 | H7 | 110.736 | As1 | C4 | H10 | 109.689 | |
| As1 | C4 | H13 | 109.689 | C2 | As1 | C3 | 96.692 | |
| C2 | As1 | C4 | 96.692 | C3 | As1 | C4 | 96.692 | |
| H5 | C2 | H8 | 109.196 | H5 | C2 | H11 | 109.196 | |
| H6 | C3 | H9 | 109.196 | H6 | C3 | H12 | 109.196 | |
| H7 | C4 | H10 | 109.196 | H7 | C4 | H13 | 109.196 | |
| H8 | C2 | H11 | 108.293 | H9 | C3 | H12 | 108.293 | |
| H10 | C4 | H13 | 108.293 |