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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 | -285.731648 |
| Energy at 298.15K | -285.739677 |
| HF Energy | -284.855181 |
| Nuclear repulsion energy | 228.509146 |
| 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 | 3762 | 3531 | 34.81 | |||
| 2 | A | 3642 | 3418 | 42.52 | |||
| 3 | A | 3297 | 3095 | 9.00 | |||
| 4 | A | 3214 | 3017 | 3.76 | |||
| 5 | A | 3203 | 3007 | 10.25 | |||
| 6 | A | 3181 | 2986 | 12.49 | |||
| 7 | A | 3109 | 2918 | 12.68 | |||
| 8 | A | 1871 | 1756 | 269.07 | |||
| 9 | A | 1756 | 1648 | 24.22 | |||
| 10 | A | 1679 | 1575 | 121.33 | |||
| 11 | A | 1554 | 1458 | 15.45 | |||
| 12 | A | 1533 | 1439 | 7.94 | |||
| 13 | A | 1497 | 1405 | 22.77 | |||
| 14 | A | 1479 | 1388 | 15.33 | |||
| 15 | A | 1443 | 1354 | 66.55 | |||
| 16 | A | 1278 | 1200 | 49.57 | |||
| 17 | A | 1149 | 1079 | 4.13 | |||
| 18 | A | 1104 | 1037 | 0.30 | |||
| 19 | A | 1055 | 990 | 5.23 | |||
| 20 | A | 985 | 925 | 2.27 | |||
| 21 | A | 948 | 890 | 41.97 | |||
| 22 | A | 833 | 782 | 21.66 | |||
| 23 | A | 776 | 728 | 5.60 | |||
| 24 | A | 698 | 655 | 22.92 | |||
| 25 | A | 592 | 555 | 36.83 | |||
| 26 | A | 569 | 534 | 41.17 | |||
| 27 | A | 525 | 493 | 15.44 | |||
| 28 | A | 442 | 414 | 201.76 | |||
| 29 | A | 381 | 358 | 2.81 | |||
| 30 | A | 319 | 300 | 5.21 | |||
| 31 | A | 270 | 253 | 8.40 | |||
| 32 | A | 166 | 156 | 0.14 | |||
| 33 | A | 78 | 73 | 3.86 |
| A | B | C |
|---|---|---|
| 0.17391 | 0.11214 | 0.07277 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -1.675 | 0.745 | 0.254 |
| H2 | -2.621 | 0.405 | 0.358 |
| H3 | -1.407 | 1.508 | 0.856 |
| C4 | 1.678 | -0.901 | 0.270 |
| H5 | 1.497 | -1.349 | 1.252 |
| H6 | 1.555 | -1.695 | -0.471 |
| H7 | 2.704 | -0.527 | 0.235 |
| C8 | 1.050 | 1.468 | -0.280 |
| H9 | 0.321 | 2.230 | -0.537 |
| H10 | 2.093 | 1.771 | -0.292 |
| C11 | -0.744 | -0.222 | -0.042 |
| O12 | -1.062 | -1.358 | -0.354 |
| C13 | 0.697 | 0.206 | -0.005 |
| N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | H10 | C11 | O12 | C13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0108 | 1.0086 | 3.7347 | 3.9295 | 4.1122 | 4.5602 | 2.8694 | 2.6101 | 3.9431 | 1.3747 | 2.2731 | 2.4458 | H2 | 1.0108 | 1.7149 | 4.4932 | 4.5639 | 4.7468 | 5.4074 | 3.8749 | 3.5758 | 4.9509 | 2.0190 | 2.4581 | 3.3433 | H3 | 1.0086 | 1.7149 | 3.9569 | 4.0925 | 4.5596 | 4.6287 | 2.7070 | 2.3337 | 3.6925 | 2.0588 | 3.1299 | 2.6191 | C4 | 3.7347 | 4.4932 | 3.9569 | 1.0951 | 1.0931 | 1.0928 | 2.5112 | 3.5057 | 2.7615 | 2.5338 | 2.8469 | 1.5040 | H5 | 3.9295 | 4.5639 | 4.0925 | 1.0951 | 1.7585 | 1.7796 | 3.2379 | 4.1704 | 3.5321 | 2.8220 | 3.0212 | 2.1535 | H6 | 4.1122 | 4.7468 | 4.5596 | 1.0931 | 1.7585 | 1.7843 | 3.2087 | 4.1146 | 3.5121 | 2.7635 | 2.6413 | 2.1373 | H7 | 4.5602 | 5.4074 | 4.6287 | 1.0928 | 1.7796 | 1.7843 | 2.6425 | 3.7252 | 2.4359 | 3.4724 | 3.9017 | 2.1506 | C8 | 2.8694 | 3.8749 | 2.7070 | 2.5112 | 3.2379 | 3.2087 | 2.6425 | 1.0853 | 1.0861 | 2.4760 | 3.5289 | 1.3391 | H9 | 2.6101 | 3.5758 | 2.3337 | 3.5057 | 4.1704 | 4.1146 | 3.7252 | 1.0853 | 1.8469 | 2.7183 | 3.8493 | 2.1260 | H10 | 3.9431 | 4.9509 | 3.6925 | 2.7615 | 3.5321 | 3.5121 | 2.4359 | 1.0861 | 1.8469 | 3.4759 | 4.4440 | 2.1169 | C11 | 1.3747 | 2.0190 | 2.0588 | 2.5338 | 2.8220 | 2.7635 | 3.4724 | 2.4760 | 2.7183 | 3.4759 | 1.2203 | 1.5032 | O12 | 2.2731 | 2.4581 | 3.1299 | 2.8469 | 3.0212 | 2.6413 | 3.9017 | 3.5289 | 3.8493 | 4.4440 | 1.2203 | 2.3795 | C13 | 2.4458 | 3.3433 | 2.6191 | 1.5040 | 2.1535 | 2.1373 | 2.1506 | 1.3391 | 2.1260 | 2.1169 | 1.5032 | 2.3795 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | H11 | H12 | 122.205 | C1 | H11 | H13 | 116.326 | |
| C2 | C1 | C3 | 116.254 | C2 | C1 | H11 | 114.783 | |
| C3 | C1 | H11 | 118.707 | C4 | H13 | H8 | 123.975 | |
| C4 | H13 | H11 | 114.831 | O5 | C4 | N6 | 106.958 | |
| O5 | C4 | H7 | 108.860 | O5 | C4 | H13 | 110.927 | |
| N6 | C4 | H7 | 109.430 | N6 | C4 | H13 | 109.749 | |
| H7 | C4 | H13 | 110.826 | H8 | H13 | H11 | 121.071 | |
| H9 | H8 | H10 | 116.537 | H9 | H8 | H13 | 122.193 | |
| H10 | H8 | H13 | 121.234 | H12 | H11 | H13 | 121.439 |