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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 | -2351.390930 |
| Energy at 298.15K | -2351.398316 |
| Nuclear repulsion energy | 290.638520 |
| 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 | 3170 | 2993 | 31.49 | |||
| 2 | A1 | 3072 | 2901 | 16.31 | |||
| 3 | A1 | 1553 | 1466 | 6.21 | |||
| 4 | A1 | 1371 | 1294 | 3.32 | |||
| 5 | A1 | 942 | 890 | 36.23 | |||
| 6 | A1 | 579 | 547 | 1.49 | |||
| 7 | A1 | 266 | 251 | 0.52 | |||
| 8 | A2 | 3171 | 2994 | 0.00 | |||
| 9 | A2 | 1522 | 1437 | 0.00 | |||
| 10 | A2 | 800 | 755 | 0.00 | |||
| 11 | A2 | 181 | 171 | 0.00 | |||
| 12 | E | 3172 | 2995 | 15.34 | |||
| 12 | E | 3172 | 2995 | 15.34 | |||
| 13 | E | 3169 | 2992 | 4.93 | |||
| 13 | E | 3169 | 2992 | 4.93 | |||
| 14 | E | 3074 | 2903 | 16.39 | |||
| 14 | E | 3074 | 2903 | 16.39 | |||
| 15 | E | 1536 | 1450 | 9.47 | |||
| 15 | E | 1536 | 1450 | 9.47 | |||
| 16 | E | 1527 | 1442 | 2.45 | |||
| 16 | E | 1527 | 1442 | 2.45 | |||
| 17 | E | 1346 | 1271 | 0.57 | |||
| 17 | E | 1346 | 1271 | 0.57 | |||
| 18 | E | 949 | 896 | 17.38 | |||
| 18 | E | 949 | 896 | 17.38 | |||
| 19 | E | 823 | 777 | 0.36 | |||
| 19 | E | 823 | 777 | 0.36 | |||
| 20 | E | 599 | 566 | 13.12 | |||
| 20 | E | 599 | 566 | 13.12 | |||
| 21 | E | 243 | 229 | 0.15 | |||
| 21 | E | 243 | 229 | 0.15 | |||
| 22 | E | 208 | 196 | 0.01 | |||
| 22 | E | 208 | 196 | 0.01 |
| A | B | C |
|---|---|---|
| 0.15736 | 0.15736 | 0.11469 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.473 |
| C2 | 0.000 | 1.699 | -0.519 |
| C3 | 1.471 | -0.849 | -0.519 |
| C4 | -1.471 | -0.849 | -0.519 |
| H5 | 0.000 | 1.519 | -1.600 |
| H6 | 1.316 | -0.760 | -1.600 |
| H7 | -1.316 | -0.760 | -1.600 |
| H8 | -0.887 | 2.278 | -0.243 |
| H9 | 2.416 | -0.371 | -0.243 |
| H10 | -1.529 | -1.907 | -0.243 |
| H11 | 0.887 | 2.278 | -0.243 |
| H12 | 1.529 | -1.907 | -0.243 |
| H13 | -2.416 | -0.371 | -0.243 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9670 | 1.9670 | 1.9670 | 2.5700 | 2.5700 | 2.5700 | 2.5472 | 2.5472 | 2.5472 | 2.5472 | 2.5472 | 2.5472 | C2 | 1.9670 | 2.9420 | 2.9420 | 1.0957 | 2.9904 | 2.9904 | 1.0950 | 3.1933 | 3.9264 | 1.0950 | 3.9264 | 3.1933 | C3 | 1.9670 | 2.9420 | 2.9420 | 2.9904 | 1.0957 | 2.9904 | 3.9264 | 1.0950 | 3.1933 | 3.1933 | 1.0950 | 3.9264 | C4 | 1.9670 | 2.9420 | 2.9420 | 2.9904 | 2.9904 | 1.0957 | 3.1933 | 3.9264 | 1.0950 | 3.9264 | 3.1933 | 1.0950 | H5 | 2.5700 | 1.0957 | 2.9904 | 2.9904 | 2.6315 | 2.6315 | 1.7901 | 3.3545 | 3.9902 | 1.7901 | 3.9902 | 3.3545 | H6 | 2.5700 | 2.9904 | 1.0957 | 2.9904 | 2.6315 | 2.6315 | 3.9902 | 1.7901 | 3.3545 | 3.3545 | 1.7901 | 3.9902 | H7 | 2.5700 | 2.9904 | 2.9904 | 1.0957 | 2.6315 | 2.6315 | 3.3545 | 3.9902 | 1.7901 | 3.9902 | 3.3545 | 1.7901 | H8 | 2.5472 | 1.0950 | 3.9264 | 3.1933 | 1.7901 | 3.9902 | 3.3545 | 4.2342 | 4.2342 | 1.7742 | 4.8327 | 3.0584 | H9 | 2.5472 | 3.1933 | 1.0950 | 3.9264 | 3.3545 | 1.7901 | 3.9902 | 4.2342 | 4.2342 | 3.0584 | 1.7742 | 4.8327 | H10 | 2.5472 | 3.9264 | 3.1933 | 1.0950 | 3.9902 | 3.3545 | 1.7901 | 4.2342 | 4.2342 | 4.8327 | 3.0585 | 1.7742 | H11 | 2.5472 | 1.0950 | 3.1933 | 3.9264 | 1.7901 | 3.3545 | 3.9902 | 1.7742 | 3.0584 | 4.8327 | 4.2342 | 4.2342 | H12 | 2.5472 | 3.9264 | 1.0950 | 3.1933 | 3.9902 | 1.7901 | 3.3545 | 4.8327 | 1.7742 | 3.0585 | 4.2342 | 4.2342 | H13 | 2.5472 | 3.1933 | 3.9264 | 1.0950 | 3.3545 | 3.9902 | 1.7901 | 3.0584 | 4.8327 | 1.7742 | 4.2342 | 4.2342 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 110.864 | As1 | C2 | H8 | 109.254 | |
| As1 | C2 | H11 | 109.254 | As1 | C3 | H6 | 110.864 | |
| As1 | C3 | H9 | 109.254 | As1 | C3 | H12 | 109.254 | |
| As1 | C4 | H7 | 110.864 | As1 | C4 | H10 | 109.254 | |
| As1 | C4 | H13 | 109.254 | C2 | As1 | C3 | 96.810 | |
| C2 | As1 | C4 | 96.810 | C3 | As1 | C4 | 96.810 | |
| H5 | C2 | H8 | 109.597 | H5 | C2 | H11 | 109.597 | |
| H6 | C3 | H9 | 109.597 | H6 | C3 | H12 | 109.597 | |
| H7 | C4 | H10 | 109.597 | H7 | C4 | H13 | 109.597 | |
| H8 | C2 | H11 | 108.228 | H9 | C3 | H12 | 108.228 | |
| H10 | C4 | H13 | 108.228 |