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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 | -170.541683 |
| Energy at 298.15K | -170.548342 |
| HF Energy | -170.066328 |
| Nuclear repulsion energy | 81.999011 |
| 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 | 3767 | 3553 | 16.80 | |||
| 2 | A | 3630 | 3424 | 2.32 | |||
| 3 | A | 3527 | 3326 | 0.82 | |||
| 4 | A | 3209 | 3026 | 29.21 | |||
| 5 | A | 3111 | 2934 | 56.23 | |||
| 6 | A | 1732 | 1633 | 29.96 | |||
| 7 | A | 1571 | 1482 | 0.25 | |||
| 8 | A | 1462 | 1379 | 45.34 | |||
| 9 | A | 1428 | 1347 | 0.97 | |||
| 10 | A | 1414 | 1333 | 2.41 | |||
| 11 | A | 1197 | 1129 | 24.84 | |||
| 12 | A | 1143 | 1077 | 19.29 | |||
| 13 | A | 1049 | 989 | 264.81 | |||
| 14 | A | 935 | 882 | 3.68 | |||
| 15 | A | 890 | 839 | 153.49 | |||
| 16 | A | 483 | 455 | 51.59 | |||
| 17 | A | 436 | 411 | 124.99 | |||
| 18 | A | 320 | 301 | 78.27 |
| A | B | C |
|---|---|---|
| 1.27821 | 0.31779 | 0.28558 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.231 | -0.159 | -0.020 |
| C2 | -0.029 | 0.539 | 0.049 |
| O3 | -1.203 | -0.264 | -0.117 |
| H4 | 1.263 | -0.715 | -0.873 |
| H5 | 1.331 | -0.804 | 0.762 |
| H6 | -0.062 | 1.084 | 0.999 |
| H7 | -0.074 | 1.258 | -0.770 |
| H8 | -1.281 | -0.830 | 0.669 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4419 | 2.4380 | 1.0182 | 1.0182 | 2.0633 | 2.0669 | 2.6894 | C2 | 1.4419 | 1.4315 | 2.0220 | 2.0396 | 1.0964 | 1.0904 | 1.9556 | O3 | 2.4380 | 1.4315 | 2.6176 | 2.7362 | 2.0894 | 2.0035 | 0.9722 | H4 | 1.0182 | 2.0220 | 2.6176 | 1.6386 | 2.9147 | 2.3848 | 2.9762 | H5 | 1.0182 | 2.0396 | 2.7362 | 1.6386 | 2.3582 | 2.9271 | 2.6138 | H6 | 2.0633 | 1.0964 | 2.0894 | 2.9147 | 2.3582 | 1.7772 | 2.2933 | H7 | 2.0669 | 1.0904 | 2.0035 | 2.3848 | 2.9271 | 1.7772 | 2.8078 | H8 | 2.6894 | 1.9556 | 0.9722 | 2.9762 | 2.6138 | 2.2933 | 2.8078 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.086 | N1 | C2 | H6 | 107.980 | |
| N1 | C2 | H7 | 108.618 | C2 | N1 | H4 | 109.343 | |
| C2 | N1 | H5 | 110.828 | C2 | O3 | H8 | 107.349 | |
| O3 | C2 | H6 | 110.795 | O3 | C2 | H7 | 104.394 | |
| H4 | N1 | H5 | 107.157 | H6 | C2 | H7 | 108.726 |