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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -285.756782 |
| Energy at 298.15K | -285.764817 |
| HF Energy | -284.855375 |
| Nuclear repulsion energy | 228.714776 |
| 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 | 3764 | 3532 | 35.34 | |||
| 2 | A | 3644 | 3419 | 43.13 | |||
| 3 | A | 3298 | 3095 | 8.97 | |||
| 4 | A | 3216 | 3017 | 3.73 | |||
| 5 | A | 3204 | 3007 | 10.18 | |||
| 6 | A | 3182 | 2986 | 12.30 | |||
| 7 | A | 3110 | 2918 | 12.56 | |||
| 8 | A | 1874 | 1759 | 270.62 | |||
| 9 | A | 1758 | 1650 | 24.17 | |||
| 10 | A | 1679 | 1576 | 123.10 | |||
| 11 | A | 1554 | 1458 | 15.87 | |||
| 12 | A | 1534 | 1439 | 8.05 | |||
| 13 | A | 1498 | 1406 | 22.86 | |||
| 14 | A | 1480 | 1389 | 15.22 | |||
| 15 | A | 1444 | 1355 | 66.34 | |||
| 16 | A | 1280 | 1201 | 49.59 | |||
| 17 | A | 1150 | 1079 | 3.71 | |||
| 18 | A | 1105 | 1037 | 0.32 | |||
| 19 | A | 1056 | 991 | 5.32 | |||
| 20 | A | 987 | 926 | 2.33 | |||
| 21 | A | 952 | 893 | 41.83 | |||
| 22 | A | 837 | 785 | 21.81 | |||
| 23 | A | 777 | 729 | 5.50 | |||
| 24 | A | 700 | 657 | 21.85 | |||
| 25 | A | 593 | 556 | 34.40 | |||
| 26 | A | 571 | 535 | 38.51 | |||
| 27 | A | 526 | 493 | 14.08 | |||
| 28 | A | 438 | 411 | 207.27 | |||
| 29 | A | 382 | 358 | 3.79 | |||
| 30 | A | 321 | 302 | 5.21 | |||
| 31 | A | 271 | 254 | 8.76 | |||
| 32 | A | 167 | 156 | 0.13 | |||
| 33 | A | 77 | 72 | 3.82 |
| A | B | C |
|---|---|---|
| 0.17422 | 0.11242 | 0.07289 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -1.670 | 0.743 | 0.258 |
| H2 | -2.626 | 0.428 | 0.338 |
| H3 | -1.403 | 1.542 | 0.814 |
| C4 | 1.674 | -0.901 | 0.268 |
| H5 | 1.488 | -1.354 | 1.247 |
| H6 | 1.559 | -1.690 | -0.478 |
| H7 | 2.700 | -0.524 | 0.242 |
| C8 | 1.049 | 1.468 | -0.280 |
| H9 | 0.321 | 2.233 | -0.533 |
| H10 | 2.092 | 1.772 | -0.298 |
| C11 | -0.746 | -0.228 | -0.035 |
| O12 | -1.060 | -1.361 | -0.354 |
| C13 | 0.695 | 0.207 | -0.003 |
| N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | H10 | C11 | O12 | C13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0105 | 1.0083 | 3.7263 | 3.9177 | 4.1094 | 4.5499 | 2.8647 | 2.6092 | 3.9393 | 1.3722 | 2.2748 | 2.4388 | H2 | 1.0105 | 1.7214 | 4.5018 | 4.5751 | 4.7609 | 5.4117 | 3.8694 | 3.5641 | 4.9471 | 2.0262 | 2.4761 | 3.3460 | H3 | 1.0083 | 1.7214 | 3.9665 | 4.1150 | 4.5703 | 4.6293 | 2.6864 | 2.2945 | 3.6750 | 2.0699 | 3.1475 | 2.6176 | C4 | 3.7263 | 4.5018 | 3.9665 | 1.0949 | 1.0931 | 1.0929 | 2.5103 | 3.5061 | 2.7638 | 2.5302 | 2.8421 | 1.5031 | H5 | 3.9177 | 4.5751 | 4.1150 | 1.0949 | 1.7594 | 1.7799 | 3.2389 | 4.1713 | 3.5393 | 2.8113 | 3.0097 | 2.1517 | H6 | 4.1094 | 4.7609 | 4.5703 | 1.0931 | 1.7594 | 1.7841 | 3.2052 | 4.1144 | 3.5081 | 2.7650 | 2.6423 | 2.1378 | H7 | 4.5499 | 5.4117 | 4.6293 | 1.0929 | 1.7799 | 1.7841 | 2.6395 | 3.7233 | 2.4361 | 3.4698 | 3.8983 | 2.1484 | C8 | 2.8647 | 3.8694 | 2.6864 | 2.5103 | 3.2389 | 3.2052 | 2.6395 | 1.0860 | 1.0866 | 2.4814 | 3.5293 | 1.3389 | H9 | 2.6092 | 3.5641 | 2.2945 | 3.5061 | 4.1713 | 4.1144 | 3.7233 | 1.0860 | 1.8451 | 2.7280 | 3.8543 | 2.1275 | H10 | 3.9393 | 4.9471 | 3.6750 | 2.7638 | 3.5393 | 3.5081 | 2.4361 | 1.0866 | 1.8451 | 3.4818 | 4.4448 | 2.1188 | C11 | 1.3722 | 2.0262 | 2.0699 | 2.5302 | 2.8113 | 2.7650 | 3.4698 | 2.4814 | 2.7280 | 3.4818 | 1.2183 | 1.5052 | O12 | 2.2748 | 2.4761 | 3.1475 | 2.8421 | 3.0097 | 2.6423 | 3.8983 | 3.5293 | 3.8543 | 4.4448 | 1.2183 | 2.3792 | C13 | 2.4388 | 3.3460 | 2.6176 | 1.5031 | 2.1517 | 2.1378 | 2.1484 | 1.3389 | 2.1275 | 2.1188 | 1.5052 | 2.3792 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | H11 | H12 | 122.720 | C1 | H11 | H13 | 115.817 | |
| C2 | C1 | C3 | 117.013 | C2 | C1 | H11 | 115.670 | |
| C3 | C1 | H11 | 120.023 | C4 | H13 | H8 | 123.979 | |
| C4 | H13 | H11 | 114.512 | O5 | C4 | N6 | 107.053 | |
| O5 | C4 | H7 | 108.883 | O5 | C4 | H13 | 110.853 | |
| N6 | C4 | H7 | 109.404 | N6 | C4 | H13 | 109.859 | |
| H7 | C4 | H13 | 110.705 | H8 | H13 | H11 | 121.385 | |
| H9 | H8 | H10 | 116.257 | H9 | H8 | H13 | 122.306 | |
| H10 | H8 | H13 | 121.404 | H12 | H11 | H13 | 121.403 |