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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 | -285.930668 |
| Energy at 298.15K | -285.938695 |
| HF Energy | -284.917601 |
| Nuclear repulsion energy | 228.574428 |
| 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 | 3771 | 3571 | 30.89 | |||
| 2 | A | 3635 | 3443 | 37.10 | |||
| 3 | A | 3281 | 3108 | 8.36 | |||
| 4 | A | 3191 | 3022 | 12.08 | |||
| 5 | A | 3185 | 3016 | 3.09 | |||
| 6 | A | 3167 | 3000 | 11.11 | |||
| 7 | A | 3086 | 2923 | 13.62 | |||
| 8 | A | 1794 | 1699 | 239.47 | |||
| 9 | A | 1695 | 1605 | 33.77 | |||
| 10 | A | 1679 | 1590 | 86.14 | |||
| 11 | A | 1530 | 1449 | 19.13 | |||
| 12 | A | 1510 | 1431 | 11.89 | |||
| 13 | A | 1469 | 1391 | 21.93 | |||
| 14 | A | 1449 | 1372 | 11.54 | |||
| 15 | A | 1414 | 1339 | 76.72 | |||
| 16 | A | 1259 | 1192 | 44.74 | |||
| 17 | A | 1128 | 1069 | 6.53 | |||
| 18 | A | 1082 | 1025 | 0.22 | |||
| 19 | A | 1039 | 984 | 5.46 | |||
| 20 | A | 976 | 924 | 2.67 | |||
| 21 | A | 909 | 861 | 45.89 | |||
| 22 | A | 825 | 781 | 17.32 | |||
| 23 | A | 764 | 724 | 5.95 | |||
| 24 | A | 697 | 660 | 15.69 | |||
| 25 | A | 584 | 553 | 48.77 | |||
| 26 | A | 573 | 543 | 13.64 | |||
| 27 | A | 526 | 498 | 29.18 | |||
| 28 | A | 462 | 437 | 185.97 | |||
| 29 | A | 374 | 354 | 1.29 | |||
| 30 | A | 311 | 295 | 5.50 | |||
| 31 | A | 264 | 250 | 6.99 | |||
| 32 | A | 169 | 160 | 0.17 | |||
| 33 | A | 80 | 76 | 3.71 |
| A | B | C |
|---|---|---|
| 0.17338 | 0.11197 | 0.07319 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -1.660 | 0.755 | 0.280 |
| H2 | -2.612 | 0.437 | 0.371 |
| H3 | -1.372 | 1.504 | 0.885 |
| C4 | 1.665 | -0.906 | 0.288 |
| H5 | 1.476 | -1.343 | 1.272 |
| H6 | 1.534 | -1.707 | -0.442 |
| H7 | 2.696 | -0.549 | 0.252 |
| C8 | 1.062 | 1.457 | -0.302 |
| H9 | 0.335 | 2.214 | -0.578 |
| H10 | 2.107 | 1.748 | -0.316 |
| C11 | -0.747 | -0.219 | -0.044 |
| O12 | -1.075 | -1.347 | -0.381 |
| C13 | 0.695 | 0.200 | -0.000 |
| N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | H10 | C11 | O12 | C13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0076 | 1.0050 | 3.7168 | 3.9015 | 4.0969 | 4.5463 | 2.8702 | 2.6159 | 3.9412 | 1.3737 | 2.2797 | 2.4354 | H2 | 1.0076 | 1.7141 | 4.4835 | 4.5488 | 4.7378 | 5.3992 | 3.8713 | 3.5692 | 4.9457 | 2.0200 | 2.4719 | 3.3358 | H3 | 1.0050 | 1.7141 | 3.9234 | 4.0465 | 4.5301 | 4.6003 | 2.7084 | 2.3572 | 3.6892 | 2.0552 | 3.1337 | 2.5995 | C4 | 3.7168 | 4.4835 | 3.9234 | 1.0935 | 1.0916 | 1.0912 | 2.5098 | 3.5005 | 2.7579 | 2.5297 | 2.8547 | 1.4995 | H5 | 3.9015 | 4.5488 | 4.0465 | 1.0935 | 1.7534 | 1.7773 | 3.2396 | 4.1687 | 3.5326 | 2.8173 | 3.0396 | 2.1476 | H6 | 4.0969 | 4.7378 | 4.5301 | 1.0916 | 1.7534 | 1.7811 | 3.2026 | 4.1025 | 3.5047 | 2.7524 | 2.6345 | 2.1302 | H7 | 4.5463 | 5.3992 | 4.6003 | 1.0912 | 1.7773 | 1.7811 | 2.6460 | 3.7272 | 2.4381 | 3.4706 | 3.9056 | 2.1510 | C8 | 2.8702 | 3.8713 | 2.7084 | 2.5098 | 3.2396 | 3.2026 | 2.6460 | 1.0845 | 1.0855 | 2.4794 | 3.5265 | 1.3438 | H9 | 2.6159 | 3.5692 | 2.3572 | 3.5005 | 4.1687 | 4.1025 | 3.7272 | 1.0845 | 1.8510 | 2.7156 | 3.8351 | 2.1254 | H10 | 3.9412 | 4.9457 | 3.6892 | 2.7579 | 3.5326 | 3.5047 | 2.4381 | 1.0855 | 1.8510 | 3.4771 | 4.4398 | 2.1191 | C11 | 1.3737 | 2.0200 | 2.0552 | 2.5297 | 2.8173 | 2.7524 | 3.4706 | 2.4794 | 2.7156 | 3.4771 | 1.2221 | 1.5021 | O12 | 2.2797 | 2.4719 | 3.1337 | 2.8547 | 3.0396 | 2.6345 | 3.9056 | 3.5265 | 3.8351 | 4.4398 | 1.2221 | 2.3815 | C13 | 2.4354 | 3.3358 | 2.5995 | 1.4995 | 2.1476 | 2.1302 | 2.1510 | 1.3438 | 2.1254 | 2.1191 | 1.5021 | 2.3815 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | H11 | H12 | 122.748 | C1 | H11 | H13 | 115.664 | |
| C2 | C1 | C3 | 116.796 | C2 | C1 | H11 | 115.186 | |
| C3 | C1 | H11 | 118.717 | C4 | H13 | H8 | 123.845 | |
| C4 | H13 | H11 | 114.866 | O5 | C4 | N6 | 106.735 | |
| O5 | C4 | H7 | 108.888 | O5 | C4 | H13 | 110.863 | |
| N6 | C4 | H7 | 109.371 | N6 | C4 | H13 | 109.591 | |
| H7 | C4 | H13 | 111.276 | H8 | H13 | H11 | 121.099 | |
| H9 | H8 | H10 | 117.085 | H9 | H8 | H13 | 121.792 | |
| H10 | H8 | H13 | 121.085 | H12 | H11 | H13 | 121.563 |