| |
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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -189.692538 |
| Energy at 298.15K | -189.699395 |
| HF Energy | -189.493287 |
| Nuclear repulsion energy | 121.341297 |
| 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 | 3860 | 3366 | 38.32 | |||
| 2 | A | 3616 | 3152 | 0.07 | |||
| 3 | A | 3610 | 3148 | 0.11 | |||
| 4 | A | 3463 | 3019 | 2.03 | |||
| 5 | A | 3452 | 3009 | 1.97 | |||
| 6 | A | 3433 | 2994 | 6.44 | |||
| 7 | A | 1692 | 1475 | 4.42 | |||
| 8 | A | 1628 | 1419 | 0.19 | |||
| 9 | A | 1615 | 1408 | 3.04 | |||
| 10 | A | 1489 | 1299 | 39.64 | |||
| 11 | A | 1335 | 1164 | 0.45 | |||
| 12 | A | 1327 | 1157 | 0.28 | |||
| 13 | A | 1289 | 1124 | 2.77 | |||
| 14 | A | 1272 | 1109 | 0.21 | |||
| 15 | A | 1253 | 1092 | 1.08 | |||
| 16 | A | 1239 | 1080 | 0.60 | |||
| 17 | A | 1101 | 960 | 0.71 | |||
| 18 | A | 1056 | 921 | 9.63 | |||
| 19 | A | 916 | 799 | 2.13 | |||
| 20 | A | 907 | 790 | 0.57 | |||
| 21 | A | 850 | 741 | 0.06 | |||
| 22 | A | 409 | 357 | 6.63 | |||
| 23 | A | 397 | 346 | 4.70 | |||
| 24 | A | 318 | 277 | 68.67 |
| A | B | C |
|---|---|---|
| 0.54441 | 0.21648 | 0.18763 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.253 | 0.002 | 0.477 |
| C2 | 0.939 | -0.756 | -0.113 |
| C3 | 0.920 | 0.777 | -0.153 |
| O4 | -1.511 | -0.120 | -0.221 |
| H5 | -0.316 | 0.034 | 1.584 |
| H6 | 1.629 | -1.260 | 0.576 |
| H7 | 0.773 | -1.282 | -1.063 |
| H8 | 1.595 | 1.331 | 0.512 |
| H9 | 0.747 | 1.248 | -1.130 |
| H10 | -1.967 | 0.754 | 0.029 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5309 | 1.5408 | 1.4440 | 1.1092 | 2.2680 | 2.2523 | 2.2773 | 2.2665 | 1.9247 | C2 | 1.5309 | 1.5340 | 2.5335 | 2.2538 | 1.0979 | 1.0981 | 2.2754 | 2.2556 | 3.2780 | C3 | 1.5408 | 1.5340 | 2.5921 | 2.2578 | 2.2768 | 2.2558 | 1.0979 | 1.0980 | 2.8928 | O4 | 1.4440 | 2.5335 | 2.5921 | 2.1704 | 3.4345 | 2.6975 | 3.5065 | 2.7927 | 1.0172 | H5 | 1.1092 | 2.2538 | 2.2578 | 2.1704 | 2.5441 | 3.1503 | 2.5471 | 3.1577 | 2.3794 | H6 | 2.2680 | 1.0979 | 2.2768 | 3.4345 | 2.5441 | 1.8494 | 2.5915 | 3.1588 | 4.1578 | H7 | 2.2523 | 1.0981 | 2.2558 | 2.6975 | 3.1503 | 1.8494 | 3.1594 | 2.5310 | 3.5843 | H8 | 2.2773 | 2.2754 | 1.0979 | 3.5065 | 2.5471 | 2.5915 | 3.1594 | 1.8497 | 3.6414 | H9 | 2.2665 | 2.2556 | 1.0980 | 2.7927 | 3.1577 | 3.1588 | 2.5310 | 1.8497 | 2.9928 | H10 | 1.9247 | 3.2780 | 2.8928 | 1.0172 | 2.3794 | 4.1578 | 3.5843 | 3.6414 | 2.9928 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.362 | C1 | C2 | H6 | 118.322 | |
| C1 | C2 | H7 | 116.945 | C1 | C3 | C2 | 59.719 | |
| C1 | C3 | H8 | 118.345 | C1 | C3 | H9 | 117.406 | |
| C1 | O4 | H10 | 101.478 | C2 | C1 | C3 | 59.919 | |
| C2 | C1 | O4 | 116.748 | C2 | C1 | H5 | 116.320 | |
| C2 | C3 | H8 | 118.729 | C2 | C3 | H9 | 116.994 | |
| C3 | C1 | O4 | 120.520 | C3 | C1 | H5 | 115.907 | |
| C3 | C2 | H6 | 118.852 | C3 | C2 | H7 | 117.009 | |
| O4 | C1 | H5 | 115.819 | H6 | C2 | H7 | 114.736 | |
| H8 | C3 | H9 | 114.767 |