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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 | -170.620547 |
| Energy at 298.15K | -170.627221 |
| HF Energy | -170.089761 |
| Nuclear repulsion energy | 82.176049 |
| 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 | 3895 | 3692 | 18.04 | |||
| 2 | A | 3616 | 3427 | 0.40 | |||
| 3 | A | 3533 | 3349 | 0.72 | |||
| 4 | A | 3165 | 3000 | 37.07 | |||
| 5 | A | 3078 | 2918 | 68.05 | |||
| 6 | A | 1685 | 1597 | 19.06 | |||
| 7 | A | 1522 | 1442 | 0.63 | |||
| 8 | A | 1458 | 1382 | 58.78 | |||
| 9 | A | 1416 | 1343 | 1.96 | |||
| 10 | A | 1410 | 1337 | 1.73 | |||
| 11 | A | 1196 | 1133 | 24.62 | |||
| 12 | A | 1151 | 1091 | 35.53 | |||
| 13 | A | 1090 | 1033 | 207.29 | |||
| 14 | A | 931 | 882 | 3.85 | |||
| 15 | A | 914 | 866 | 109.61 | |||
| 16 | A | 489 | 463 | 51.38 | |||
| 17 | A | 419 | 398 | 99.96 | |||
| 18 | A | 313 | 297 | 59.76 |
| A | B | C |
|---|---|---|
| 1.26978 | 0.32137 | 0.28780 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.232 | -0.155 | -0.020 |
| C2 | -0.037 | 0.539 | 0.048 |
| O3 | -1.193 | -0.267 | -0.116 |
| H4 | 1.237 | -0.727 | -0.867 |
| H5 | 1.297 | -0.817 | 0.756 |
| H6 | -0.070 | 1.094 | 1.005 |
| H7 | -0.079 | 1.272 | -0.772 |
| H8 | -1.246 | -0.839 | 0.658 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4480 | 2.4297 | 1.0223 | 1.0225 | 2.0742 | 2.0782 | 2.6586 | C2 | 1.4480 | 1.4180 | 2.0156 | 2.0297 | 1.1067 | 1.1009 | 1.9312 | O3 | 2.4297 | 1.4180 | 2.5850 | 2.6950 | 2.0898 | 2.0098 | 0.9635 | H4 | 1.0223 | 2.0156 | 2.5850 | 1.6266 | 2.9198 | 2.3949 | 2.9158 | H5 | 1.0225 | 2.0297 | 2.6950 | 1.6266 | 2.3621 | 2.9311 | 2.5447 | H6 | 2.0742 | 1.1067 | 2.0898 | 2.9198 | 2.3621 | 1.7861 | 2.2886 | H7 | 2.0782 | 1.1009 | 2.0098 | 2.3949 | 2.9311 | 1.7861 | 2.8039 | H8 | 2.6586 | 1.9312 | 0.9635 | 2.9158 | 2.5447 | 2.2886 | 2.8039 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.937 | N1 | C2 | H6 | 107.827 | |
| N1 | C2 | H7 | 108.471 | C2 | N1 | H4 | 108.128 | |
| C2 | N1 | H5 | 109.276 | C2 | O3 | H8 | 106.817 | |
| O3 | C2 | H6 | 111.138 | O3 | C2 | H7 | 105.165 | |
| H4 | N1 | H5 | 105.404 | H6 | C2 | H7 | 108.013 |