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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -170.929888 |
| Energy at 298.15K | |
| HF Energy | -170.757805 |
| Nuclear repulsion energy | 81.973852 |
| 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 | 3845 | 3845 | 21.84 | |||
| 2 | A | 3660 | 3660 | 6.61 | |||
| 3 | A | 3558 | 3558 | 1.63 | |||
| 4 | A | 3180 | 3180 | 25.54 | |||
| 5 | A | 3092 | 3092 | 53.11 | |||
| 6 | A | 1693 | 1693 | 39.22 | |||
| 7 | A | 1533 | 1533 | 0.05 | |||
| 8 | A | 1438 | 1438 | 40.67 | |||
| 9 | A | 1401 | 1401 | 1.60 | |||
| 10 | A | 1371 | 1371 | 4.59 | |||
| 11 | A | 1164 | 1164 | 50.28 | |||
| 12 | A | 1105 | 1105 | 30.54 | |||
| 13 | A | 998 | 998 | 262.89 | |||
| 14 | A | 915 | 915 | 2.72 | |||
| 15 | A | 805 | 805 | 173.32 | |||
| 16 | A | 479 | 479 | 50.87 | |||
| 17 | A | 410 | 410 | 105.30 | |||
| 18 | A | 294 | 294 | 94.59 |
| A | B | C |
|---|---|---|
| 1.29021 | 0.31549 | 0.28421 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.227 | -0.162 | -0.020 |
| C2 | -0.027 | 0.536 | 0.049 |
| O3 | -1.209 | -0.262 | -0.116 |
| H4 | 1.309 | -0.698 | -0.876 |
| H5 | 1.381 | -0.776 | 0.771 |
| H6 | -0.065 | 1.075 | 0.999 |
| H7 | -0.076 | 1.254 | -0.768 |
| H8 | -1.306 | -0.838 | 0.652 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4368 | 2.4393 | 1.0133 | 1.0130 | 2.0588 | 2.0645 | 2.7065 | C2 | 1.4368 | 1.4355 | 2.0405 | 2.0558 | 1.0933 | 1.0882 | 1.9723 | O3 | 2.4393 | 1.4355 | 2.6659 | 2.7852 | 2.0830 | 2.0016 | 0.9652 | H4 | 1.0133 | 2.0405 | 2.6659 | 1.6504 | 2.9239 | 2.3960 | 3.0325 | H5 | 1.0130 | 2.0558 | 2.7852 | 1.6504 | 2.3602 | 2.9346 | 2.6908 | H6 | 2.0588 | 1.0933 | 2.0830 | 2.9239 | 2.3602 | 1.7760 | 2.3069 | H7 | 2.0645 | 1.0882 | 2.0016 | 2.3960 | 2.9346 | 1.7760 | 2.8121 | H8 | 2.7065 | 1.9723 | 0.9652 | 3.0325 | 2.6908 | 2.3069 | 2.8121 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.262 | N1 | C2 | H6 | 108.155 | |
| N1 | C2 | H7 | 108.912 | C2 | N1 | H4 | 111.615 | |
| C2 | N1 | H5 | 112.971 | C2 | O3 | H8 | 108.906 | |
| O3 | C2 | H6 | 110.185 | O3 | C2 | H7 | 104.108 | |
| H4 | N1 | H5 | 109.076 | H6 | C2 | H7 | 108.997 |