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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 | -170.347019 |
| Energy at 298.15K | -170.353544 |
| HF Energy | -169.994956 |
| Nuclear repulsion energy | 80.452820 |
| 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 | 3653 | 3520 | 2.26 | |||
| 2 | A | 3605 | 3474 | 2.17 | |||
| 3 | A | 3539 | 3410 | 1.16 | |||
| 4 | A | 3129 | 3015 | 28.93 | |||
| 5 | A | 3032 | 2921 | 56.65 | |||
| 6 | A | 1750 | 1686 | 34.40 | |||
| 7 | A | 1547 | 1491 | 0.20 | |||
| 8 | A | 1437 | 1385 | 28.76 | |||
| 9 | A | 1402 | 1351 | 2.30 | |||
| 10 | A | 1376 | 1326 | 3.73 | |||
| 11 | A | 1169 | 1127 | 49.17 | |||
| 12 | A | 1116 | 1076 | 28.41 | |||
| 13 | A | 923 | 889 | 219.55 | |||
| 14 | A | 903 | 870 | 7.19 | |||
| 15 | A | 697 | 671 | 277.93 | |||
| 16 | A | 454 | 438 | 48.11 | |||
| 17 | A | 430 | 414 | 146.68 | |||
| 18 | A | 313 | 302 | 126.64 |
| A | B | C |
|---|---|---|
| 1.25993 | 0.30078 | 0.27165 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.236 | -0.181 | -0.022 |
| C2 | -0.013 | 0.546 | 0.050 |
| O3 | -1.248 | -0.260 | -0.114 |
| H4 | 1.400 | -0.667 | -0.898 |
| H5 | 1.479 | -0.741 | 0.791 |
| H6 | -0.046 | 1.093 | 1.007 |
| H7 | -0.073 | 1.260 | -0.779 |
| H8 | -1.354 | -0.872 | 0.645 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4471 | 2.4876 | 1.0156 | 1.0158 | 2.0796 | 2.0888 | 2.7625 | C2 | 1.4471 | 1.4844 | 2.0896 | 2.1045 | 1.1025 | 1.0957 | 2.0406 | O3 | 2.4876 | 1.4844 | 2.7914 | 2.9134 | 2.1293 | 2.0332 | 0.9808 | H4 | 1.0156 | 2.0896 | 2.7914 | 1.6925 | 2.9693 | 2.4279 | 3.1632 | H5 | 1.0158 | 2.1045 | 2.9134 | 1.6925 | 2.3944 | 2.9788 | 2.8398 | H6 | 2.0796 | 1.1025 | 2.1293 | 2.9693 | 2.3944 | 1.7940 | 2.3885 | H7 | 2.0888 | 1.0957 | 2.0332 | 2.4279 | 2.9788 | 1.7940 | 2.8661 | H8 | 2.7625 | 2.0406 | 0.9808 | 3.1632 | 2.8398 | 2.3885 | 2.8661 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.107 | N1 | C2 | H6 | 108.551 | |
| N1 | C2 | H7 | 109.685 | C2 | N1 | H4 | 114.971 | |
| C2 | N1 | H5 | 116.311 | C2 | O3 | H8 | 110.058 | |
| O3 | C2 | H6 | 109.916 | O3 | C2 | H7 | 102.965 | |
| H4 | N1 | H5 | 112.849 | H6 | C2 | H7 | 109.396 |