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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -189.048878 |
| Energy at 298.15K | |
| HF Energy | -189.048878 |
| Nuclear repulsion energy | 121.421679 |
| A | B | C |
|---|---|---|
| 0.53854 | 0.22284 | 0.16778 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.627 | -0.786 |
| N2 | 0.000 | -0.627 | -0.786 |
| C3 | 0.000 | 1.361 | 0.503 |
| C4 | 0.000 | -1.361 | 0.503 |
| H5 | 0.000 | 2.438 | 0.274 |
| H6 | 0.000 | -2.438 | 0.274 |
| H7 | -0.896 | 1.111 | 1.107 |
| H8 | 0.896 | 1.111 | 1.107 |
| H9 | 0.896 | -1.111 | 1.107 |
| H10 | -0.896 | -1.111 | 1.107 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2542 | 1.4836 | 2.3695 | 2.0983 | 3.2431 | 2.1499 | 2.1499 | 2.7219 | 2.7219 | N2 | 1.2542 | 2.3695 | 1.4836 | 3.2431 | 2.0983 | 2.7219 | 2.7219 | 2.1499 | 2.1499 | C3 | 1.4836 | 2.3695 | 2.7216 | 1.1011 | 3.8055 | 1.1093 | 1.1093 | 2.6977 | 2.6977 | C4 | 2.3695 | 1.4836 | 2.7216 | 3.8055 | 1.1011 | 2.6977 | 2.6977 | 1.1093 | 1.1093 | H5 | 2.0983 | 3.2431 | 1.1011 | 3.8055 | 4.8756 | 1.8050 | 1.8050 | 3.7538 | 3.7538 | H6 | 3.2431 | 2.0983 | 3.8055 | 1.1011 | 4.8756 | 3.7538 | 3.7538 | 1.8050 | 1.8050 | H7 | 2.1499 | 2.7219 | 1.1093 | 2.6977 | 1.8050 | 3.7538 | 1.7927 | 2.8549 | 2.2219 | H8 | 2.1499 | 2.7219 | 1.1093 | 2.6977 | 1.8050 | 3.7538 | 1.7927 | 2.2219 | 2.8549 | H9 | 2.7219 | 2.1499 | 2.6977 | 1.1093 | 3.7538 | 1.8050 | 2.8549 | 2.2219 | 1.7927 | H10 | 2.7219 | 2.1499 | 2.6977 | 1.1093 | 3.7538 | 1.8050 | 2.2219 | 2.8549 | 1.7927 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 119.642 | N1 | C3 | H5 | 107.633 | |
| N1 | C3 | H7 | 111.207 | N1 | C3 | H8 | 111.207 | |
| N2 | N1 | C3 | 119.642 | N2 | C4 | H6 | 107.633 | |
| N2 | C4 | H9 | 111.207 | N2 | C4 | H10 | 111.207 | |
| H5 | C3 | H7 | 109.487 | H5 | C3 | H8 | 109.487 | |
| H6 | C4 | H9 | 109.487 | H6 | C4 | H10 | 109.487 | |
| H7 | C3 | H8 | 107.806 | H9 | C4 | H10 | 107.806 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | N | -0.278 | |||
| 2 | N | -0.278 | |||
| 3 | C | 0.738 | |||
| 4 | C | 0.738 | |||
| 5 | H | -0.383 | |||
| 6 | H | -0.383 | |||
| 7 | H | -0.038 | |||
| 8 | H | -0.038 | |||
| 9 | H | -0.038 | |||
| 10 | H | -0.038 |
| x | y | z | Total | |
|---|---|---|---|---|
| 0.000 | 0.000 | 3.153 | 3.153 | |
| CHELPG | ||||
| AIM | ||||
| ESP |
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| x | y | z | |
|---|---|---|---|
| x | 5.432 | 0.000 | 0.000 |
| y | 0.000 | 8.876 | 0.000 |
| z | 0.000 | 0.000 | 6.917 |
| <r2> | 80.917 |
|---|---|
| (<r2>)1/2 | 8.995 |