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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 | -170.682949 |
| Energy at 298.15K | -170.689496 |
| HF Energy | -170.107992 |
| Nuclear repulsion energy | 81.723474 |
| 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 | 3841 | 3841 | 21.75 | |||
| 2 | A | 3600 | 3600 | 2.62 | |||
| 3 | A | 3509 | 3509 | 1.89 | |||
| 4 | A | 3145 | 3145 | 25.01 | |||
| 5 | A | 3069 | 3069 | 47.30 | |||
| 6 | A | 1670 | 1670 | 25.47 | |||
| 7 | A | 1508 | 1508 | 0.07 | |||
| 8 | A | 1429 | 1429 | 41.99 | |||
| 9 | A | 1391 | 1391 | 1.13 | |||
| 10 | A | 1378 | 1378 | 3.19 | |||
| 11 | A | 1170 | 1170 | 41.34 | |||
| 12 | A | 1120 | 1120 | 25.10 | |||
| 13 | A | 1027 | 1027 | 215.00 | |||
| 14 | A | 914 | 914 | 3.57 | |||
| 15 | A | 839 | 839 | 119.29 | |||
| 16 | A | 477 | 477 | 41.66 | |||
| 17 | A | 389 | 389 | 86.45 | |||
| 18 | A | 272 | 272 | 70.08 |
| A | B | C |
|---|---|---|
| 1.26886 | 0.31540 | 0.28338 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.235 | -0.160 | -0.019 |
| C2 | -0.030 | 0.541 | 0.048 |
| O3 | -1.206 | -0.267 | -0.118 |
| H4 | 1.286 | -0.714 | -0.873 |
| H5 | 1.344 | -0.801 | 0.767 |
| H6 | -0.071 | 1.088 | 1.005 |
| H7 | -0.076 | 1.266 | -0.776 |
| H8 | -1.299 | -0.828 | 0.661 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4474 | 2.4446 | 1.0196 | 1.0195 | 2.0764 | 2.0798 | 2.7070 | C2 | 1.4474 | 1.4358 | 2.0380 | 2.0506 | 1.1035 | 1.0990 | 1.9648 | O3 | 2.4446 | 1.4358 | 2.6415 | 2.7513 | 2.0937 | 2.0152 | 0.9646 | H4 | 1.0196 | 2.0380 | 2.6415 | 1.6434 | 2.9354 | 2.4049 | 3.0080 | H5 | 1.0195 | 2.0506 | 2.7513 | 1.6434 | 2.3723 | 2.9445 | 2.6456 | H6 | 2.0764 | 1.1035 | 2.0937 | 2.9354 | 2.3723 | 1.7904 | 2.3017 | H7 | 2.0798 | 1.0990 | 2.0152 | 2.4049 | 2.9445 | 1.7904 | 2.8196 | H8 | 2.7070 | 1.9648 | 0.9646 | 3.0080 | 2.6456 | 2.3017 | 2.8196 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.964 | N1 | C2 | H6 | 108.217 | |
| N1 | C2 | H7 | 108.747 | C2 | N1 | H4 | 110.196 | |
| C2 | N1 | H5 | 111.271 | C2 | O3 | H8 | 108.267 | |
| O3 | C2 | H6 | 110.394 | O3 | C2 | H7 | 104.529 | |
| H4 | N1 | H5 | 107.406 | H6 | C2 | H7 | 108.759 |