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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 | -208.666739 |
| Energy at 298.15K | |
| HF Energy | -207.974906 |
| Nuclear repulsion energy | 118.350463 |
| 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' | 3628 | 3501 | ||||
| 2 | A' | 3158 | 3048 | ||||
| 3 | A' | 3049 | 2942 | ||||
| 4 | A' | 2940 | 2837 | ||||
| 5 | A' | 1800 | 1737 | ||||
| 6 | A' | 1528 | 1475 | ||||
| 7 | A' | 1481 | 1429 | ||||
| 8 | A' | 1459 | 1408 | ||||
| 9 | A' | 1388 | 1339 | ||||
| 10 | A' | 1300 | 1254 | ||||
| 11 | A' | 1176 | 1135 | ||||
| 12 | A' | 1011 | 975 | ||||
| 13 | A' | 606 | 584 | ||||
| 14 | A' | 338 | 327 | ||||
| 15 | A" | 3121 | 3013 | ||||
| 16 | A" | 1479 | 1427 | ||||
| 17 | A" | 1149 | 1109 | ||||
| 18 | A" | 1033 | 997 | ||||
| 19 | A" | 586 | 565 | ||||
| 20 | A" | 201 | 194 | ||||
| 21 | A" | 9i | 8i |
| A | B | C |
|---|---|---|
| 1.46802 | 0.14384 | 0.13439 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.286 | -0.761 | 0.000 |
| O2 | 1.411 | -1.244 | 0.000 |
| N3 | 0.000 | 0.579 | 0.000 |
| C4 | -1.339 | 1.138 | 0.000 |
| H5 | -0.654 | -1.374 | 0.000 |
| H6 | 0.805 | 1.202 | 0.000 |
| H7 | -2.065 | 0.306 | 0.000 |
| H8 | -1.527 | 1.755 | 0.898 |
| H9 | -1.527 | 1.755 | -0.898 |
| C1 | O2 | N3 | C4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.2249 | 1.3710 | 2.4993 | 1.1220 | 2.0309 | 2.5814 | 3.2287 | 3.2287 | O2 | 1.2249 | 2.3061 | 3.6387 | 2.0695 | 2.5206 | 3.8061 | 4.2938 | 4.2938 | N3 | 1.3710 | 2.3061 | 1.4510 | 2.0604 | 1.0174 | 2.0828 | 2.1260 | 2.1260 | C4 | 2.4993 | 3.6387 | 1.4510 | 2.6037 | 2.1449 | 1.1035 | 1.1056 | 1.1056 | H5 | 1.1220 | 2.0695 | 2.0604 | 2.6037 | 2.9608 | 2.1940 | 3.3706 | 3.3706 | H6 | 2.0309 | 2.5206 | 1.0174 | 2.1449 | 2.9608 | 3.0060 | 2.5591 | 2.5591 | H7 | 2.5814 | 3.8061 | 2.0828 | 1.1035 | 2.1940 | 3.0060 | 1.7872 | 1.7872 | H8 | 3.2287 | 4.2938 | 2.1260 | 1.1056 | 3.3706 | 2.5591 | 1.7872 | 1.7954 | H9 | 3.2287 | 4.2938 | 2.1260 | 1.1056 | 3.3706 | 2.5591 | 1.7872 | 1.7954 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N3 | C4 | 124.647 | C1 | N3 | H6 | 115.707 | |
| O2 | C1 | N3 | 125.245 | O2 | C1 | H5 | 123.664 | |
| N3 | C1 | H5 | 111.091 | N3 | C4 | H7 | 108.477 | |
| N3 | C4 | H8 | 111.818 | N3 | C4 | H9 | 111.818 | |
| C4 | N3 | H6 | 119.646 | H7 | C4 | H8 | 108.004 | |
| H7 | C4 | H9 | 108.004 | H8 | C4 | H9 | 108.580 |