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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 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -283.772784 |
| Energy at 298.15K | -283.779785 |
| HF Energy | -282.913765 |
| Nuclear repulsion energy | 179.231487 |
| 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' | 3818 | 3628 | 65.99 | |||
| 2 | A' | 3548 | 3372 | 1.20 | |||
| 3 | A' | 3102 | 2948 | 14.86 | |||
| 4 | A' | 1843 | 1751 | 227.85 | |||
| 5 | A' | 1677 | 1593 | 19.48 | |||
| 6 | A' | 1481 | 1407 | 11.68 | |||
| 7 | A' | 1430 | 1359 | 27.69 | |||
| 8 | A' | 1329 | 1263 | 10.97 | |||
| 9 | A' | 1196 | 1136 | 102.41 | |||
| 10 | A' | 1155 | 1098 | 197.05 | |||
| 11 | A' | 983 | 934 | 150.97 | |||
| 12 | A' | 853 | 810 | 62.37 | |||
| 13 | A' | 645 | 613 | 9.66 | |||
| 14 | A' | 472 | 448 | 31.52 | |||
| 15 | A' | 264 | 250 | 8.87 | |||
| 16 | A" | 3632 | 3451 | 3.22 | |||
| 17 | A" | 3153 | 2996 | 7.64 | |||
| 18 | A" | 1408 | 1338 | 0.69 | |||
| 19 | A" | 1194 | 1135 | 1.08 | |||
| 20 | A" | 936 | 890 | 1.32 | |||
| 21 | A" | 652 | 620 | 91.65 | |||
| 22 | A" | 507 | 482 | 42.38 | |||
| 23 | A" | 259 | 246 | 49.35 | |||
| 24 | A" | 64 | 60 | 3.49 |
| A | B | C |
|---|---|---|
| 0.34369 | 0.12987 | 0.09735 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.550 | 0.000 |
| O2 | 1.178 | 0.822 | 0.000 |
| O3 | -0.981 | 1.484 | 0.000 |
| C4 | -0.577 | -0.856 | 0.000 |
| N5 | 0.406 | -1.922 | 0.000 |
| H6 | -0.524 | 2.336 | 0.000 |
| H7 | -1.229 | -0.946 | 0.875 |
| H8 | -1.229 | -0.946 | -0.875 |
| H9 | 1.014 | -1.802 | 0.805 |
| H10 | 1.014 | -1.802 | -0.805 |
| C1 | O2 | O3 | C4 | N5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.2086 | 1.3540 | 1.5197 | 2.5056 | 1.8613 | 2.1248 | 2.1248 | 2.6846 | 2.6846 | O2 | 1.2086 | 2.2574 | 2.4280 | 2.8508 | 2.2777 | 3.1118 | 3.1118 | 2.7497 | 2.7497 | O3 | 1.3540 | 2.2574 | 2.3738 | 3.6776 | 0.9671 | 2.5946 | 2.5946 | 3.9269 | 3.9269 | C4 | 1.5197 | 2.4280 | 2.3738 | 1.4511 | 3.1922 | 1.0945 | 1.0945 | 2.0185 | 2.0185 | N5 | 2.5056 | 2.8508 | 3.6776 | 1.4511 | 4.3589 | 2.0955 | 2.0955 | 1.0152 | 1.0152 | H6 | 1.8613 | 2.2777 | 0.9671 | 3.1922 | 4.3589 | 3.4693 | 3.4693 | 4.4873 | 4.4873 | H7 | 2.1248 | 3.1118 | 2.5946 | 1.0945 | 2.0955 | 3.4693 | 1.7499 | 2.4010 | 2.9293 | H8 | 2.1248 | 3.1118 | 2.5946 | 1.0945 | 2.0955 | 3.4693 | 1.7499 | 2.9293 | 2.4010 | H9 | 2.6846 | 2.7497 | 3.9269 | 2.0185 | 1.0152 | 4.4873 | 2.4010 | 2.9293 | 1.6092 | H10 | 2.6846 | 2.7497 | 3.9269 | 2.0185 | 1.0152 | 4.4873 | 2.9293 | 2.4010 | 1.6092 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | H6 | 105.411 | C1 | C4 | N5 | 114.986 | |
| C1 | C4 | H7 | 107.623 | C1 | C4 | H8 | 107.623 | |
| O2 | C1 | O3 | 123.404 | O2 | C1 | C4 | 125.342 | |
| O3 | C1 | C4 | 111.254 | C4 | N5 | H9 | 108.567 | |
| C4 | N5 | H10 | 108.567 | N5 | C4 | H7 | 110.028 | |
| N5 | C4 | H8 | 110.028 | H7 | C4 | H8 | 106.148 | |
| H9 | N5 | H10 | 104.850 |