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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 | -170.692868 |
| Energy at 298.15K | -170.699555 |
| HF Energy | -170.126511 |
| Nuclear repulsion energy | 82.324067 |
| 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 | 3907 | 3907 | 16.00 | |||
| 2 | A | 3622 | 3622 | 0.59 | |||
| 3 | A | 3537 | 3537 | 0.63 | |||
| 4 | A | 3146 | 3146 | 33.50 | |||
| 5 | A | 3062 | 3062 | 63.14 | |||
| 6 | A | 1686 | 1686 | 25.80 | |||
| 7 | A | 1538 | 1538 | 0.37 | |||
| 8 | A | 1469 | 1469 | 52.77 | |||
| 9 | A | 1422 | 1422 | 0.45 | |||
| 10 | A | 1411 | 1411 | 2.48 | |||
| 11 | A | 1203 | 1203 | 20.55 | |||
| 12 | A | 1138 | 1138 | 33.62 | |||
| 13 | A | 1072 | 1072 | 224.44 | |||
| 14 | A | 937 | 937 | 3.98 | |||
| 15 | A | 895 | 895 | 127.46 | |||
| 16 | A | 492 | 492 | 61.79 | |||
| 17 | A | 423 | 423 | 102.76 | |||
| 18 | A | 323 | 323 | 58.23 |
| A | B | C |
|---|---|---|
| 1.27476 | 0.32195 | 0.28810 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.226 | -0.157 | -0.023 |
| C2 | -0.037 | 0.541 | 0.048 |
| O3 | -1.196 | -0.265 | -0.111 |
| H4 | 1.250 | -0.721 | -0.866 |
| H5 | 1.327 | -0.791 | 0.763 |
| H6 | -0.067 | 1.086 | 1.000 |
| H7 | -0.083 | 1.265 | -0.769 |
| H8 | -1.221 | -0.864 | 0.637 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4446 | 2.4261 | 1.0150 | 1.0151 | 2.0652 | 2.0717 | 2.6314 | C2 | 1.4446 | 1.4209 | 2.0212 | 2.0364 | 1.0981 | 1.0923 | 1.9299 | O3 | 2.4261 | 1.4209 | 2.6005 | 2.7216 | 2.0822 | 2.0034 | 0.9584 | H4 | 1.0150 | 2.0212 | 2.6005 | 1.6326 | 2.9132 | 2.3944 | 2.8959 | H5 | 1.0151 | 2.0364 | 2.7216 | 1.6326 | 2.3503 | 2.9263 | 2.5525 | H6 | 2.0652 | 1.0981 | 2.0822 | 2.9132 | 2.3503 | 1.7785 | 2.2952 | H7 | 2.0717 | 1.0923 | 2.0034 | 2.3944 | 2.9263 | 1.7785 | 2.7938 | H8 | 2.6314 | 1.9299 | 0.9584 | 2.8959 | 2.5525 | 2.2952 | 2.7938 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.693 | N1 | C2 | H6 | 107.842 | |
| N1 | C2 | H7 | 108.699 | C2 | N1 | H4 | 109.278 | |
| C2 | N1 | H5 | 110.551 | C2 | O3 | H8 | 106.796 | |
| O3 | C2 | H6 | 110.852 | O3 | C2 | H7 | 104.965 | |
| H4 | N1 | H5 | 107.069 | H6 | C2 | H7 | 108.572 |