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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 | -208.709947 |
| Energy at 298.15K | -208.716258 |
| HF Energy | -207.990460 |
| Nuclear repulsion energy | 120.322307 |
| 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' | 3671 | 3586 | ||||
| 2 | A' | 3485 | 3405 | ||||
| 3 | A' | 3173 | 3100 | ||||
| 4 | A' | 3075 | 3004 | ||||
| 5 | A' | 1749 | 1708 | ||||
| 6 | A' | 1533 | 1498 | ||||
| 7 | A' | 1481 | 1447 | ||||
| 8 | A' | 1426 | 1393 | ||||
| 9 | A' | 1289 | 1260 | ||||
| 10 | A' | 1133 | 1107 | ||||
| 11 | A' | 1037 | 1013 | ||||
| 12 | A' | 881 | 860 | ||||
| 13 | A' | 548 | 535 | ||||
| 14 | A' | 422 | 413 | ||||
| 15 | A" | 3154 | 3082 | ||||
| 16 | A" | 1517 | 1482 | ||||
| 17 | A" | 1088 | 1063 | ||||
| 18 | A" | 863 | 843 | ||||
| 19 | A" | 631 | 616 | ||||
| 20 | A" | 515 | 503 | ||||
| 21 | A" | 124 | 121 |
| A | B | C |
|---|---|---|
| 0.35416 | 0.30391 | 0.16882 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.131 | 0.000 |
| C2 | 0.964 | -1.035 | 0.000 |
| N3 | 0.236 | 1.399 | 0.000 |
| O4 | -1.302 | -0.305 | 0.000 |
| H5 | 2.006 | -0.677 | 0.000 |
| H6 | 0.788 | -1.661 | 0.892 |
| H7 | 0.788 | -1.661 | -0.892 |
| H8 | 1.249 | 1.563 | 0.000 |
| H9 | -1.848 | 0.502 | 0.000 |
| C1 | C2 | N3 | O4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5126 | 1.2900 | 1.3733 | 2.1625 | 2.1511 | 2.1511 | 1.9004 | 1.8847 | C2 | 1.5126 | 2.5403 | 2.3809 | 1.1013 | 1.1042 | 1.1042 | 2.6134 | 3.2044 | N3 | 1.2900 | 2.5403 | 2.2957 | 2.7283 | 3.2349 | 3.2349 | 1.0261 | 2.2688 | O4 | 1.3733 | 2.3809 | 2.2957 | 3.3290 | 2.6465 | 2.6465 | 3.1620 | 0.9740 | H5 | 2.1625 | 1.1013 | 2.7283 | 3.3290 | 1.8019 | 1.8019 | 2.3649 | 4.0300 | H6 | 2.1511 | 1.1042 | 3.2349 | 2.6465 | 1.8019 | 1.7845 | 3.3769 | 3.5244 | H7 | 2.1511 | 1.1042 | 3.2349 | 2.6465 | 1.8019 | 1.7845 | 3.3769 | 3.5244 | H8 | 1.9004 | 2.6134 | 1.0261 | 3.1620 | 2.3649 | 3.3769 | 3.3769 | 3.2735 | H9 | 1.8847 | 3.2044 | 2.2688 | 0.9740 | 4.0300 | 3.5244 | 3.5244 | 3.2735 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.660 | C1 | C2 | H6 | 109.594 | |
| C1 | C2 | H7 | 109.594 | C1 | N3 | H8 | 109.745 | |
| C1 | O4 | H9 | 105.564 | C2 | C1 | N3 | 129.862 | |
| C2 | C1 | O4 | 111.096 | N3 | C1 | O4 | 119.042 | |
| H5 | C2 | H6 | 109.568 | H5 | C2 | H7 | 109.568 | |
| H6 | C2 | H7 | 107.806 |