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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -192.663707 |
| Energy at 298.15K | -192.670764 |
| HF Energy | -191.961419 |
| Nuclear repulsion energy | 123.957171 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3863 | 3746 | ||||
| 2 | A | 3255 | 3156 | ||||
| 3 | A | 3239 | 3141 | ||||
| 4 | A | 3156 | 3060 | ||||
| 5 | A | 3145 | 3049 | ||||
| 6 | A | 3131 | 3036 | ||||
| 7 | A | 1524 | 1478 | ||||
| 8 | A | 1468 | 1423 | ||||
| 9 | A | 1431 | 1387 | ||||
| 10 | A | 1330 | 1289 | ||||
| 11 | A | 1244 | 1206 | ||||
| 12 | A | 1209 | 1172 | ||||
| 13 | A | 1203 | 1166 | ||||
| 14 | A | 1142 | 1107 | ||||
| 15 | A | 1082 | 1049 | ||||
| 16 | A | 1068 | 1036 | ||||
| 17 | A | 1001 | 970 | ||||
| 18 | A | 944 | 916 | ||||
| 19 | A | 847 | 821 | ||||
| 20 | A | 828 | 802 | ||||
| 21 | A | 768 | 745 | ||||
| 22 | A | 419 | 407 | ||||
| 23 | A | 410 | 398 | ||||
| 24 | A | 359 | 348 |
| A | B | C |
|---|---|---|
| 0.55197 | 0.23009 | 0.19817 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.239 | -0.020 | 0.489 |
| C2 | 0.911 | -0.746 | -0.142 |
| C3 | 0.883 | 0.780 | -0.135 |
| O4 | -1.463 | -0.113 | -0.195 |
| H5 | -0.311 | -0.029 | 1.579 |
| H6 | 1.625 | -1.254 | 0.500 |
| H7 | 0.695 | -1.232 | -1.089 |
| H8 | 1.574 | 1.308 | 0.517 |
| H9 | 0.661 | 1.266 | -1.082 |
| H10 | -1.866 | 0.758 | -0.132 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5002 | 1.5128 | 1.4057 | 1.0916 | 2.2361 | 2.1990 | 2.2472 | 2.2210 | 1.9068 | C2 | 1.5002 | 1.5262 | 2.4582 | 2.2294 | 1.0865 | 1.0863 | 2.2567 | 2.2347 | 3.1581 | C3 | 1.5128 | 1.5262 | 2.5111 | 2.2397 | 2.2570 | 2.2350 | 1.0872 | 1.0871 | 2.7487 | O4 | 1.4057 | 2.4582 | 2.5111 | 2.1171 | 3.3652 | 2.5904 | 3.4279 | 2.6834 | 0.9613 | H5 | 1.0916 | 2.2294 | 2.2397 | 2.1171 | 2.5325 | 3.0948 | 2.5426 | 3.1145 | 2.4417 | H6 | 2.2361 | 1.0865 | 2.2570 | 3.3652 | 2.5325 | 1.8415 | 2.5631 | 3.1282 | 4.0785 | H7 | 2.1990 | 1.0863 | 2.2350 | 2.5904 | 3.0948 | 1.8415 | 3.1316 | 2.4988 | 3.3815 | H8 | 2.2472 | 2.2567 | 1.0872 | 3.4279 | 2.5426 | 2.5631 | 3.1316 | 1.8419 | 3.5432 | H9 | 2.2210 | 2.2347 | 1.0871 | 2.6834 | 3.1145 | 3.1282 | 2.4988 | 1.8419 | 2.7469 | H10 | 1.9068 | 3.1581 | 2.7487 | 0.9613 | 2.4417 | 4.0785 | 3.3815 | 3.5432 | 2.7469 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.976 | C1 | C2 | H6 | 118.775 | |
| C1 | C2 | H7 | 115.531 | C1 | C3 | C2 | 59.157 | |
| C1 | C3 | H8 | 118.698 | C1 | C3 | H9 | 116.399 | |
| C1 | O4 | H10 | 105.801 | C2 | C1 | C3 | 60.867 | |
| C2 | C1 | O4 | 115.509 | C2 | C1 | H5 | 117.808 | |
| C2 | C3 | H8 | 118.454 | C2 | C3 | H9 | 116.541 | |
| C3 | C1 | O4 | 118.675 | C3 | C1 | H5 | 117.713 | |
| C3 | C2 | H6 | 118.528 | C3 | C2 | H7 | 116.620 | |
| O4 | C1 | H5 | 115.362 | H6 | C2 | H7 | 115.886 | |
| H8 | C3 | H9 | 115.801 |