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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 | -170.728271 |
| Energy at 298.15K | -170.734915 |
| HF Energy | -170.147862 |
| Nuclear repulsion energy | 82.984405 |
| 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 | 4020 | 3738 | 33.38 | |||
| 2 | A | 3736 | 3474 | 4.63 | |||
| 3 | A | 3649 | 3393 | 2.12 | |||
| 4 | A | 3224 | 2997 | 29.08 | |||
| 5 | A | 3149 | 2928 | 55.38 | |||
| 6 | A | 1732 | 1611 | 28.62 | |||
| 7 | A | 1581 | 1470 | 0.07 | |||
| 8 | A | 1491 | 1386 | 44.06 | |||
| 9 | A | 1451 | 1349 | 0.20 | |||
| 10 | A | 1435 | 1334 | 7.85 | |||
| 11 | A | 1214 | 1129 | 40.84 | |||
| 12 | A | 1163 | 1082 | 41.92 | |||
| 13 | A | 1098 | 1021 | 211.77 | |||
| 14 | A | 948 | 881 | 3.34 | |||
| 15 | A | 874 | 813 | 145.72 | |||
| 16 | A | 503 | 468 | 47.30 | |||
| 17 | A | 399 | 371 | 92.72 | |||
| 18 | A | 289 | 269 | 72.55 |
| A | B | C |
|---|---|---|
| 1.30569 | 0.32548 | 0.29198 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.216 | -0.157 | -0.019 |
| C2 | -0.035 | 0.534 | 0.047 |
| O3 | -1.186 | -0.263 | -0.114 |
| H4 | 1.275 | -0.699 | -0.862 |
| H5 | 1.335 | -0.782 | 0.756 |
| H6 | -0.074 | 1.072 | 0.989 |
| H7 | -0.078 | 1.253 | -0.758 |
| H8 | -1.268 | -0.838 | 0.638 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4307 | 2.4065 | 1.0032 | 1.0030 | 2.0472 | 2.0514 | 2.6578 | C2 | 1.4307 | 1.4094 | 2.0149 | 2.0275 | 1.0852 | 1.0806 | 1.9360 | O3 | 2.4065 | 1.4094 | 2.6084 | 2.7171 | 2.0584 | 1.9858 | 0.9497 | H4 | 1.0032 | 2.0149 | 2.6084 | 1.6212 | 2.8945 | 2.3769 | 2.9550 | H5 | 1.0030 | 2.0275 | 2.7171 | 1.6212 | 2.3404 | 2.9035 | 2.6059 | H6 | 2.0472 | 1.0852 | 2.0584 | 2.8945 | 2.3404 | 1.7557 | 2.2791 | H7 | 2.0514 | 1.0806 | 1.9858 | 2.3769 | 2.9035 | 1.7557 | 2.7813 | H8 | 2.6578 | 1.9360 | 0.9497 | 2.9550 | 2.6059 | 2.2791 | 2.7813 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.839 | N1 | C2 | H6 | 108.134 | |
| N1 | C2 | H7 | 108.748 | C2 | N1 | H4 | 110.529 | |
| C2 | N1 | H5 | 111.625 | C2 | O3 | H8 | 108.735 | |
| O3 | C2 | H6 | 110.530 | O3 | C2 | H7 | 105.019 | |
| H4 | N1 | H5 | 107.816 | H6 | C2 | H7 | 108.319 |