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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 | -170.709792 |
| Energy at 298.15K | -170.716452 |
| HF Energy | -170.142233 |
| Nuclear repulsion energy | 82.300272 |
| 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 | 3871 | 3694 | 16.58 | |||
| 2 | A | 3638 | 3472 | 1.87 | |||
| 3 | A | 3547 | 3385 | 1.14 | |||
| 4 | A | 3166 | 3021 | 28.55 | |||
| 5 | A | 3082 | 2942 | 55.19 | |||
| 6 | A | 1688 | 1611 | 31.53 | |||
| 7 | A | 1537 | 1467 | 0.14 | |||
| 8 | A | 1476 | 1409 | 50.83 | |||
| 9 | A | 1422 | 1357 | 0.05 | |||
| 10 | A | 1405 | 1341 | 4.13 | |||
| 11 | A | 1199 | 1144 | 24.59 | |||
| 12 | A | 1128 | 1076 | 32.10 | |||
| 13 | A | 1048 | 1000 | 235.35 | |||
| 14 | A | 938 | 895 | 4.05 | |||
| 15 | A | 865 | 825 | 142.81 | |||
| 16 | A | 496 | 473 | 64.54 | |||
| 17 | A | 411 | 393 | 103.28 | |||
| 18 | A | 317 | 303 | 63.49 |
| A | B | C |
|---|---|---|
| 1.27974 | 0.32096 | 0.28749 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.222 | -0.159 | -0.024 |
| C2 | -0.033 | 0.541 | 0.048 |
| O3 | -1.200 | -0.263 | -0.110 |
| H4 | 1.271 | -0.711 | -0.871 |
| H5 | 1.351 | -0.780 | 0.766 |
| H6 | -0.065 | 1.078 | 1.000 |
| H7 | -0.082 | 1.263 | -0.764 |
| H8 | -1.230 | -0.877 | 0.628 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4391 | 2.4264 | 1.0124 | 1.0124 | 2.0585 | 2.0670 | 2.6370 | C2 | 1.4391 | 1.4261 | 2.0282 | 2.0431 | 1.0935 | 1.0882 | 1.9443 | O3 | 2.4264 | 1.4261 | 2.6245 | 2.7469 | 2.0784 | 2.0014 | 0.9615 | H4 | 1.0124 | 2.0282 | 2.6245 | 1.6404 | 2.9136 | 2.3959 | 2.9208 | H5 | 1.0124 | 2.0431 | 2.7469 | 1.6404 | 2.3478 | 2.9270 | 2.5866 | H6 | 2.0585 | 1.0935 | 2.0784 | 2.9136 | 2.3478 | 1.7740 | 2.3062 | H7 | 2.0670 | 1.0882 | 2.0014 | 2.3959 | 2.9270 | 1.7740 | 2.7995 | H8 | 2.6370 | 1.9443 | 0.9615 | 2.9208 | 2.5866 | 2.3062 | 2.7995 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.742 | N1 | C2 | H6 | 107.964 | |
| N1 | C2 | H7 | 108.958 | C2 | N1 | H4 | 110.445 | |
| C2 | N1 | H5 | 111.717 | C2 | O3 | H8 | 107.445 | |
| O3 | C2 | H6 | 110.467 | O3 | C2 | H7 | 104.704 | |
| H4 | N1 | H5 | 108.218 | H6 | C2 | H7 | 108.812 |