| |
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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -170.579777 |
| Energy at 298.15K | -170.586428 |
| HF Energy | -170.066338 |
| Nuclear repulsion energy | 82.029390 |
| 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 | 3757 | 3569 | 10.64 | |||
| 2 | A | 3585 | 3405 | 0.47 | |||
| 3 | A | 3495 | 3320 | 0.63 | |||
| 4 | A | 3162 | 3003 | 31.80 | |||
| 5 | A | 3075 | 2921 | 58.18 | |||
| 6 | A | 1735 | 1648 | 28.52 | |||
| 7 | A | 1562 | 1484 | 0.28 | |||
| 8 | A | 1463 | 1390 | 51.59 | |||
| 9 | A | 1426 | 1355 | 0.78 | |||
| 10 | A | 1419 | 1348 | 1.91 | |||
| 11 | A | 1198 | 1138 | 22.95 | |||
| 12 | A | 1146 | 1088 | 19.75 | |||
| 13 | A | 1069 | 1016 | 255.99 | |||
| 14 | A | 933 | 887 | 3.44 | |||
| 15 | A | 903 | 858 | 141.93 | |||
| 16 | A | 486 | 461 | 51.46 | |||
| 17 | A | 426 | 404 | 122.77 | |||
| 18 | A | 313 | 297 | 76.84 |
| A | B | C |
|---|---|---|
| 1.27342 | 0.31892 | 0.28630 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.231 | -0.159 | -0.019 |
| C2 | -0.031 | 0.539 | 0.049 |
| O3 | -1.198 | -0.265 | -0.119 |
| H4 | 1.261 | -0.715 | -0.873 |
| H5 | 1.324 | -0.809 | 0.761 |
| H6 | -0.067 | 1.086 | 1.001 |
| H7 | -0.074 | 1.263 | -0.769 |
| H8 | -1.286 | -0.827 | 0.669 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4439 | 2.4333 | 1.0197 | 1.0200 | 2.0676 | 2.0704 | 2.6935 | C2 | 1.4439 | 1.4272 | 2.0229 | 2.0402 | 1.0987 | 1.0930 | 1.9563 | O3 | 2.4333 | 1.4272 | 2.6109 | 2.7255 | 2.0877 | 2.0060 | 0.9716 | H4 | 1.0197 | 2.0229 | 2.6109 | 1.6380 | 2.9188 | 2.3884 | 2.9794 | H5 | 1.0200 | 2.0402 | 2.7255 | 1.6380 | 2.3635 | 2.9308 | 2.6113 | H6 | 2.0676 | 1.0987 | 2.0877 | 2.9188 | 2.3635 | 1.7788 | 2.2928 | H7 | 2.0704 | 1.0930 | 2.0060 | 2.3884 | 2.9308 | 1.7788 | 2.8122 | H8 | 2.6935 | 1.9563 | 0.9716 | 2.9794 | 2.6113 | 2.2928 | 2.8122 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.886 | N1 | C2 | H6 | 108.052 | |
| N1 | C2 | H7 | 108.608 | C2 | N1 | H4 | 109.176 | |
| C2 | N1 | H5 | 110.618 | C2 | O3 | H8 | 107.760 | |
| O3 | C2 | H6 | 110.821 | O3 | C2 | H7 | 104.714 | |
| H4 | N1 | H5 | 106.843 | H6 | C2 | H7 | 108.511 |