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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -208.735209 |
| Energy at 298.15K | -208.741515 |
| HF Energy | -208.013141 |
| Nuclear repulsion energy | 121.147114 |
| 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' | 3803 | 3688 | ||||
| 2 | A' | 3530 | 3423 | ||||
| 3 | A' | 3158 | 3063 | ||||
| 4 | A' | 3059 | 2966 | ||||
| 5 | A' | 1728 | 1675 | ||||
| 6 | A' | 1500 | 1454 | ||||
| 7 | A' | 1459 | 1415 | ||||
| 8 | A' | 1396 | 1354 | ||||
| 9 | A' | 1280 | 1241 | ||||
| 10 | A' | 1121 | 1087 | ||||
| 11 | A' | 1019 | 988 | ||||
| 12 | A' | 872 | 846 | ||||
| 13 | A' | 546 | 530 | ||||
| 14 | A' | 418 | 405 | ||||
| 15 | A" | 3137 | 3042 | ||||
| 16 | A" | 1486 | 1441 | ||||
| 17 | A" | 1068 | 1035 | ||||
| 18 | A" | 850 | 824 | ||||
| 19 | A" | 603 | 585 | ||||
| 20 | A" | 500 | 485 | ||||
| 21 | A" | 118 | 115 |
| A | B | C |
|---|---|---|
| 0.35960 | 0.30725 | 0.17101 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.133 | 0.000 |
| C2 | 0.929 | -1.057 | 0.000 |
| N3 | 0.274 | 1.383 | 0.000 |
| O4 | -1.301 | -0.265 | 0.000 |
| H5 | 1.974 | -0.735 | 0.000 |
| H6 | 0.734 | -1.673 | 0.886 |
| H7 | 0.734 | -1.673 | -0.886 |
| H8 | 1.286 | 1.507 | 0.000 |
| H9 | -1.806 | 0.560 | 0.000 |
| C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5096 | 1.2802 | 1.3608 | 2.1566 | 2.1410 | 2.1410 | 1.8818 | 1.8556 | C2 | 1.5096 | 2.5272 | 2.3665 | 1.0939 | 1.0960 | 1.0960 | 2.5890 | 3.1769 | N3 | 1.2802 | 2.5272 | 2.2799 | 2.7168 | 3.2150 | 3.2150 | 1.0196 | 2.2365 | O4 | 1.3608 | 2.3665 | 2.2799 | 3.3090 | 2.6287 | 2.6287 | 3.1357 | 0.9671 | H5 | 2.1566 | 1.0939 | 2.7168 | 3.3090 | 1.7889 | 1.7889 | 2.3455 | 3.9956 | H6 | 2.1410 | 1.0960 | 3.2150 | 2.6287 | 1.7889 | 1.7721 | 3.3463 | 3.4959 | H7 | 2.1410 | 1.0960 | 3.2150 | 2.6287 | 1.7889 | 1.7721 | 3.3463 | 3.4959 | H8 | 1.8818 | 2.5890 | 1.0196 | 3.1357 | 2.3455 | 3.3463 | 3.3463 | 3.2333 | H9 | 1.8556 | 3.1769 | 2.2365 | 0.9671 | 3.9956 | 3.4959 | 3.4959 | 3.2333 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.842 | C1 | C2 | H6 | 109.482 | |
| C1 | C2 | H7 | 109.482 | C1 | N3 | H8 | 109.295 | |
| C1 | O4 | H9 | 104.439 | C2 | C1 | N3 | 129.695 | |
| C2 | C1 | O4 | 110.957 | N3 | C1 | O4 | 119.347 | |
| H5 | C2 | H6 | 109.548 | H5 | C2 | H7 | 109.548 | |
| H6 | C2 | H7 | 107.885 |