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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 | -170.627410 |
| Energy at 298.15K | -170.634087 |
| HF Energy | -170.089899 |
| Nuclear repulsion energy | 82.231056 |
| 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 | 3898 | 3666 | 18.20 | |||
| 2 | A | 3621 | 3405 | 0.43 | |||
| 3 | A | 3537 | 3326 | 0.69 | |||
| 4 | A | 3171 | 2982 | 36.87 | |||
| 5 | A | 3083 | 2899 | 67.82 | |||
| 6 | A | 1687 | 1587 | 19.22 | |||
| 7 | A | 1524 | 1433 | 0.60 | |||
| 8 | A | 1460 | 1373 | 58.73 | |||
| 9 | A | 1418 | 1334 | 2.01 | |||
| 10 | A | 1412 | 1327 | 1.71 | |||
| 11 | A | 1197 | 1126 | 25.19 | |||
| 12 | A | 1153 | 1084 | 35.69 | |||
| 13 | A | 1091 | 1026 | 206.57 | |||
| 14 | A | 932 | 876 | 3.76 | |||
| 15 | A | 914 | 860 | 110.80 | |||
| 16 | A | 490 | 460 | 51.58 | |||
| 17 | A | 420 | 395 | 99.94 | |||
| 18 | A | 314 | 295 | 60.01 |
| A | B | C |
|---|---|---|
| 1.27180 | 0.32175 | 0.28816 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.231 | -0.154 | -0.020 |
| C2 | -0.037 | 0.538 | 0.048 |
| O3 | -1.192 | -0.266 | -0.116 |
| H4 | 1.237 | -0.726 | -0.867 |
| H5 | 1.297 | -0.816 | 0.756 |
| H6 | -0.069 | 1.093 | 1.004 |
| H7 | -0.078 | 1.271 | -0.772 |
| H8 | -1.245 | -0.838 | 0.657 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4468 | 2.4281 | 1.0215 | 1.0217 | 2.0726 | 2.0765 | 2.6573 | C2 | 1.4468 | 1.4171 | 2.0147 | 2.0287 | 1.1057 | 1.1000 | 1.9304 | O3 | 2.4281 | 1.4171 | 2.5844 | 2.6942 | 2.0883 | 2.0084 | 0.9630 | H4 | 1.0215 | 2.0147 | 2.5844 | 1.6258 | 2.9179 | 2.3934 | 2.9153 | H5 | 1.0217 | 2.0287 | 2.6942 | 1.6258 | 2.3607 | 2.9292 | 2.5447 | H6 | 2.0726 | 1.1057 | 2.0883 | 2.9179 | 2.3607 | 1.7842 | 2.2876 | H7 | 2.0765 | 1.1000 | 2.0084 | 2.3934 | 2.9292 | 1.7842 | 2.8023 | H8 | 2.6573 | 1.9304 | 0.9630 | 2.9153 | 2.5447 | 2.2876 | 2.8023 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.946 | N1 | C2 | H6 | 107.833 | |
| N1 | C2 | H7 | 108.477 | C2 | N1 | H4 | 108.179 | |
| C2 | N1 | H5 | 109.328 | C2 | O3 | H8 | 106.845 | |
| O3 | C2 | H6 | 111.139 | O3 | C2 | H7 | 105.168 | |
| H4 | N1 | H5 | 105.448 | H6 | C2 | H7 | 107.983 |