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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 | CS cis | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -208.719185 |
| Energy at 298.15K | -208.725091 |
| HF Energy | -207.989038 |
| Nuclear repulsion energy | 118.056807 |
| 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' | 3599 | 3510 | ||||
| 2 | A' | 3132 | 3055 | ||||
| 3 | A' | 3033 | 2957 | ||||
| 4 | A' | 2965 | 2891 | ||||
| 5 | A' | 1719 | 1677 | ||||
| 6 | A' | 1516 | 1479 | ||||
| 7 | A' | 1459 | 1423 | ||||
| 8 | A' | 1446 | 1410 | ||||
| 9 | A' | 1368 | 1334 | ||||
| 10 | A' | 1292 | 1260 | ||||
| 11 | A' | 1158 | 1129 | ||||
| 12 | A' | 1001 | 976 | ||||
| 13 | A' | 596 | 581 | ||||
| 14 | A' | 337 | 329 | ||||
| 15 | A" | 3106 | 3029 | ||||
| 16 | A" | 1469 | 1433 | ||||
| 17 | A" | 1142 | 1114 | ||||
| 18 | A" | 1004 | 979 | ||||
| 19 | A" | 584 | 569 | ||||
| 20 | A" | 187 | 182 | ||||
| 21 | A" | 58 | 57 |
| A | B | C |
|---|---|---|
| 1.46022 | 0.14316 | 0.13375 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.282 | -0.760 | 0.000 |
| O2 | 1.420 | -1.243 | 0.000 |
| N3 | 0.000 | 0.580 | 0.000 |
| C4 | -1.348 | 1.138 | 0.000 |
| H5 | -0.640 | -1.388 | 0.000 |
| H6 | 0.805 | 1.200 | 0.000 |
| H7 | -2.070 | 0.305 | 0.000 |
| H8 | -1.528 | 1.753 | 0.899 |
| H9 | -1.528 | 1.753 | -0.899 |
| C1 | O2 | N3 | C4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.2353 | 1.3694 | 2.5025 | 1.1157 | 2.0289 | 2.5826 | 3.2248 | 3.2248 | O2 | 1.2353 | 2.3103 | 3.6510 | 2.0643 | 2.5195 | 3.8177 | 4.2975 | 4.2975 | N3 | 1.3694 | 2.3103 | 1.4593 | 2.0695 | 1.0160 | 2.0885 | 2.1255 | 2.1255 | C4 | 2.5025 | 3.6510 | 1.4593 | 2.6239 | 2.1537 | 1.1025 | 1.1036 | 1.1036 | H5 | 1.1157 | 2.0643 | 2.0695 | 2.6239 | 2.9643 | 2.2168 | 3.3856 | 3.3856 | H6 | 2.0289 | 2.5195 | 1.0160 | 2.1537 | 2.9643 | 3.0111 | 2.5598 | 2.5598 | H7 | 2.5826 | 3.8177 | 2.0885 | 1.1025 | 2.2168 | 3.0111 | 1.7884 | 1.7884 | H8 | 3.2248 | 4.2975 | 2.1255 | 1.1036 | 3.3856 | 2.5598 | 1.7884 | 1.7975 | H9 | 3.2248 | 4.2975 | 2.1255 | 1.1036 | 3.3856 | 2.5598 | 1.7884 | 1.7975 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N3 | C4 | 124.392 | C1 | N3 | H6 | 115.741 | |
| O2 | C1 | N3 | 124.903 | O2 | C1 | H5 | 122.734 | |
| N3 | C1 | H5 | 112.362 | N3 | C4 | H7 | 108.427 | |
| N3 | C4 | H8 | 111.308 | N3 | C4 | H9 | 111.308 | |
| C4 | N3 | H6 | 119.867 | H7 | C4 | H8 | 108.321 | |
| H7 | C4 | H9 | 108.321 | H8 | C4 | H9 | 109.062 |