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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 | -2351.467544 |
| Energy at 298.15K | -2351.474963 |
| Nuclear repulsion energy | 291.007611 |
| 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 | 3211 | 3023 | 35.11 | |||
| 2 | A1 | 3106 | 2924 | 16.72 | |||
| 3 | A1 | 1556 | 1465 | 3.62 | |||
| 4 | A1 | 1371 | 1291 | 1.47 | |||
| 5 | A1 | 940 | 885 | 32.27 | |||
| 6 | A1 | 581 | 547 | 1.56 | |||
| 7 | A1 | 266 | 251 | 0.66 | |||
| 8 | A2 | 3211 | 3023 | 0.00 | |||
| 9 | A2 | 1527 | 1438 | 0.00 | |||
| 10 | A2 | 790 | 744 | 0.00 | |||
| 11 | A2 | 181 | 171 | 0.00 | |||
| 12 | E | 3212 | 3024 | 17.28 | |||
| 12 | E | 3212 | 3024 | 17.28 | |||
| 13 | E | 3210 | 3022 | 6.03 | |||
| 13 | E | 3210 | 3022 | 6.03 | |||
| 14 | E | 3107 | 2925 | 18.34 | |||
| 14 | E | 3107 | 2925 | 18.34 | |||
| 15 | E | 1541 | 1451 | 6.28 | |||
| 15 | E | 1541 | 1451 | 6.28 | |||
| 16 | E | 1530 | 1441 | 2.42 | |||
| 16 | E | 1530 | 1441 | 2.42 | |||
| 17 | E | 1345 | 1266 | 0.01 | |||
| 17 | E | 1345 | 1266 | 0.01 | |||
| 18 | E | 942 | 887 | 15.89 | |||
| 18 | E | 942 | 887 | 15.89 | |||
| 19 | E | 822 | 774 | 0.18 | |||
| 19 | E | 822 | 774 | 0.18 | |||
| 20 | E | 600 | 565 | 13.34 | |||
| 20 | E | 600 | 565 | 13.34 | |||
| 21 | E | 244 | 230 | 0.17 | |||
| 21 | E | 244 | 230 | 0.17 | |||
| 22 | E | 211 | 199 | 0.03 | |||
| 22 | E | 211 | 199 | 0.03 |
| A | B | C |
|---|---|---|
| 0.15760 | 0.15760 | 0.11498 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.473 |
| C2 | 0.000 | 1.697 | -0.520 |
| C3 | 1.470 | -0.849 | -0.520 |
| C4 | -1.470 | -0.849 | -0.520 |
| H5 | 0.000 | 1.519 | -1.596 |
| H6 | 1.315 | -0.759 | -1.596 |
| H7 | -1.315 | -0.759 | -1.596 |
| H8 | -0.883 | 2.273 | -0.244 |
| H9 | 2.410 | -0.372 | -0.244 |
| H10 | -1.527 | -1.901 | -0.244 |
| H11 | 0.883 | 2.273 | -0.244 |
| H12 | 1.527 | -1.901 | -0.244 |
| H13 | -2.410 | -0.372 | -0.244 |
| As1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| As1 | 1.9664 | 1.9664 | 1.9664 | 2.5664 | 2.5664 | 2.5664 | 2.5415 | 2.5415 | 2.5415 | 2.5415 | 2.5415 | 2.5415 | C2 | 1.9664 | 2.9395 | 2.9395 | 1.0901 | 2.9869 | 2.9869 | 1.0893 | 3.1881 | 3.9182 | 1.0893 | 3.9182 | 3.1881 | C3 | 1.9664 | 2.9395 | 2.9395 | 2.9869 | 1.0901 | 2.9869 | 3.9182 | 1.0893 | 3.1881 | 3.1881 | 1.0893 | 3.9182 | C4 | 1.9664 | 2.9395 | 2.9395 | 2.9869 | 2.9869 | 1.0901 | 3.1881 | 3.9182 | 1.0893 | 3.9182 | 3.1881 | 1.0893 | H5 | 2.5664 | 1.0901 | 2.9869 | 2.9869 | 2.6309 | 2.6309 | 1.7815 | 3.3479 | 3.9815 | 1.7815 | 3.9815 | 3.3479 | H6 | 2.5664 | 2.9869 | 1.0901 | 2.9869 | 2.6309 | 2.6309 | 3.9815 | 1.7815 | 3.3479 | 3.3479 | 1.7815 | 3.9815 | H7 | 2.5664 | 2.9869 | 2.9869 | 1.0901 | 2.6309 | 2.6309 | 3.3479 | 3.9815 | 1.7815 | 3.9815 | 3.3479 | 1.7815 | H8 | 2.5415 | 1.0893 | 3.9182 | 3.1881 | 1.7815 | 3.9815 | 3.3479 | 4.2230 | 4.2230 | 1.7652 | 4.8192 | 3.0540 | H9 | 2.5415 | 3.1881 | 1.0893 | 3.9182 | 3.3479 | 1.7815 | 3.9815 | 4.2230 | 4.2230 | 3.0540 | 1.7652 | 4.8192 | H10 | 2.5415 | 3.9182 | 3.1881 | 1.0893 | 3.9815 | 3.3479 | 1.7815 | 4.2230 | 4.2230 | 4.8192 | 3.0540 | 1.7652 | H11 | 2.5415 | 1.0893 | 3.1881 | 3.9182 | 1.7815 | 3.3479 | 3.9815 | 1.7652 | 3.0540 | 4.8192 | 4.2230 | 4.2230 | H12 | 2.5415 | 3.9182 | 1.0893 | 3.1881 | 3.9815 | 1.7815 | 3.3479 | 4.8192 | 1.7652 | 3.0540 | 4.2230 | 4.2230 | H13 | 2.5415 | 3.1881 | 3.9182 | 1.0893 | 3.3479 | 3.9815 | 1.7815 | 3.0540 | 4.8192 | 1.7652 | 4.2230 | 4.2230 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| As1 | C2 | H5 | 110.933 | As1 | C2 | H8 | 109.153 | |
| As1 | C2 | H11 | 109.153 | As1 | C3 | H6 | 110.932 | |
| As1 | C3 | H9 | 109.153 | As1 | C3 | H12 | 109.153 | |
| As1 | C4 | H7 | 110.932 | As1 | C4 | H10 | 109.153 | |
| As1 | C4 | H13 | 109.153 | C2 | As1 | C3 | 96.735 | |
| C2 | As1 | C4 | 96.735 | C3 | As1 | C4 | 96.735 | |
| H5 | C2 | H8 | 109.658 | H5 | C2 | H11 | 109.658 | |
| H6 | C3 | H9 | 109.658 | H6 | C3 | H12 | 109.658 | |
| H7 | C4 | H10 | 109.658 | H7 | C4 | H13 | 109.658 | |
| H8 | C2 | H11 | 108.237 | H9 | C3 | H12 | 108.237 | |
| H10 | C4 | H13 | 108.237 |