| |
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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -285.897138 |
| Energy at 298.15K | -285.905105 |
| HF Energy | -284.955212 |
| Nuclear repulsion energy | 228.688152 |
| 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 | 3758 | 3562 | 39.38 | |||
| 2 | A | 3616 | 3428 | 43.85 | |||
| 3 | A | 3292 | 3120 | 6.68 | |||
| 4 | A | 3195 | 3028 | 5.99 | |||
| 5 | A | 3191 | 3025 | 8.97 | |||
| 6 | A | 3167 | 3002 | 10.23 | |||
| 7 | A | 3086 | 2926 | 14.19 | |||
| 8 | A | 1764 | 1672 | 255.01 | |||
| 9 | A | 1690 | 1602 | 37.14 | |||
| 10 | A | 1629 | 1544 | 88.22 | |||
| 11 | A | 1517 | 1438 | 16.70 | |||
| 12 | A | 1492 | 1414 | 7.99 | |||
| 13 | A | 1469 | 1393 | 12.14 | |||
| 14 | A | 1435 | 1360 | 4.79 | |||
| 15 | A | 1398 | 1325 | 84.89 | |||
| 16 | A | 1246 | 1181 | 52.31 | |||
| 17 | A | 1108 | 1051 | 5.65 | |||
| 18 | A | 1082 | 1025 | 0.74 | |||
| 19 | A | 1036 | 982 | 5.90 | |||
| 20 | A | 970 | 919 | 2.12 | |||
| 21 | A | 862 | 817 | 41.55 | |||
| 22 | A | 809 | 767 | 8.33 | |||
| 23 | A | 760 | 720 | 4.58 | |||
| 24 | A | 691 | 655 | 7.53 | |||
| 25 | A | 578 | 547 | 13.09 | |||
| 26 | A | 560 | 531 | 25.03 | |||
| 27 | A | 520 | 493 | 5.75 | |||
| 28 | A | 434 | 411 | 203.30 | |||
| 29 | A | 369 | 350 | 0.64 | |||
| 30 | A | 292 | 277 | 4.40 | |||
| 31 | A | 259 | 245 | 6.46 | |||
| 32 | A | 182 | 173 | 0.34 | |||
| 33 | A | 80 | 76 | 3.96 |
| A | B | C |
|---|---|---|
| 0.17353 | 0.11056 | 0.07416 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -1.653 | 0.743 | 0.317 |
| H2 | -2.621 | 0.469 | 0.368 |
| H3 | -1.359 | 1.543 | 0.847 |
| C4 | 1.690 | -0.889 | 0.305 |
| H5 | 2.332 | -0.585 | 1.132 |
| H6 | 1.184 | -1.813 | 0.570 |
| H7 | 2.322 | -1.088 | -0.560 |
| C8 | 1.046 | 1.444 | -0.327 |
| H9 | 0.320 | 2.197 | -0.607 |
| H10 | 2.087 | 1.742 | -0.354 |
| C11 | -0.757 | -0.232 | -0.043 |
| O12 | -1.087 | -1.347 | -0.401 |
| C13 | 0.689 | 0.195 | -0.004 |
| N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | H10 | C11 | O12 | C13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0068 | 1.0045 | 3.7203 | 4.2793 | 3.8272 | 4.4639 | 2.8620 | 2.6194 | 3.9294 | 1.3721 | 2.2808 | 2.4266 | H2 | 1.0068 | 1.7250 | 4.5204 | 5.1214 | 4.4415 | 5.2652 | 3.8571 | 3.5473 | 4.9303 | 2.0332 | 2.4985 | 3.3419 | H3 | 1.0045 | 1.7250 | 3.9379 | 4.2706 | 4.2204 | 4.7391 | 2.6779 | 2.3154 | 3.6551 | 2.0754 | 3.1599 | 2.5953 | C4 | 3.7203 | 4.5204 | 3.9379 | 1.0902 | 1.0870 | 1.0901 | 2.5017 | 3.4972 | 2.7407 | 2.5578 | 2.9018 | 1.5076 | H5 | 4.2793 | 5.1214 | 4.2706 | 1.0902 | 1.7727 | 1.7660 | 2.8117 | 3.8492 | 2.7722 | 3.3242 | 3.8236 | 2.1448 | H6 | 3.8272 | 4.4415 | 4.2204 | 1.0870 | 1.7727 | 1.7605 | 3.3819 | 4.2677 | 3.7827 | 2.5775 | 2.5132 | 2.1468 | H7 | 4.4639 | 5.2652 | 4.7391 | 1.0901 | 1.7660 | 1.7605 | 2.8458 | 3.8474 | 2.8472 | 3.2379 | 3.4226 | 2.1506 | C8 | 2.8620 | 3.8571 | 2.6779 | 2.5017 | 2.8117 | 3.3819 | 2.8458 | 1.0822 | 1.0837 | 2.4785 | 3.5134 | 1.3387 | H9 | 2.6194 | 3.5473 | 2.3154 | 3.4972 | 3.8492 | 4.2677 | 3.8474 | 1.0822 | 1.8426 | 2.7165 | 3.8182 | 2.1228 | H10 | 3.9294 | 4.9303 | 3.6551 | 2.7407 | 2.7722 | 3.7827 | 2.8472 | 1.0837 | 1.8426 | 3.4765 | 4.4292 | 2.1142 | C11 | 1.3721 | 2.0332 | 2.0754 | 2.5578 | 3.3242 | 2.5775 | 3.2379 | 2.4785 | 2.7165 | 3.4765 | 1.2161 | 1.5086 | O12 | 2.2808 | 2.4985 | 3.1599 | 2.9018 | 3.8236 | 2.5132 | 3.4226 | 3.5134 | 3.8182 | 4.4292 | 1.2161 | 2.3853 | C13 | 2.4266 | 3.3419 | 2.5953 | 1.5076 | 2.1448 | 2.1468 | 2.1506 | 1.3387 | 2.1228 | 2.1142 | 1.5086 | 2.3853 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | H11 | H12 | 123.465 | C1 | H11 | H13 | 114.693 | |
| C2 | C1 | C3 | 118.108 | C2 | C1 | H11 | 116.605 | |
| C3 | C1 | H11 | 120.899 | C4 | H13 | H8 | 122.915 | |
| C4 | H13 | H11 | 115.989 | O5 | C4 | N6 | 109.020 | |
| O5 | C4 | H7 | 108.189 | O5 | C4 | H13 | 110.271 | |
| N6 | C4 | H7 | 107.928 | N6 | C4 | H13 | 110.618 | |
| H7 | C4 | H13 | 110.739 | H8 | H13 | H11 | 120.906 | |
| H9 | H8 | H10 | 116.583 | H9 | H8 | H13 | 122.177 | |
| H10 | H8 | H13 | 121.207 | H12 | H11 | H13 | 121.816 |