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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -286.067801 |
| Energy at 298.15K | -286.075721 |
| HF Energy | -284.976024 |
| Nuclear repulsion energy | 229.182569 |
| 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 | 3765 | 3583 | 46.13 | |||
| 2 | A | 3621 | 3446 | 47.30 | |||
| 3 | A | 3281 | 3122 | 5.40 | |||
| 4 | A | 3187 | 3032 | 9.83 | |||
| 5 | A | 3185 | 3030 | 1.63 | |||
| 6 | A | 3163 | 3009 | 6.71 | |||
| 7 | A | 3083 | 2934 | 11.69 | |||
| 8 | A | 1758 | 1673 | 245.64 | |||
| 9 | A | 1686 | 1604 | 42.15 | |||
| 10 | A | 1614 | 1536 | 97.89 | |||
| 11 | A | 1505 | 1432 | 19.38 | |||
| 12 | A | 1486 | 1414 | 9.23 | |||
| 13 | A | 1458 | 1387 | 15.41 | |||
| 14 | A | 1424 | 1355 | 18.14 | |||
| 15 | A | 1396 | 1328 | 59.92 | |||
| 16 | A | 1244 | 1184 | 48.50 | |||
| 17 | A | 1098 | 1044 | 2.79 | |||
| 18 | A | 1074 | 1022 | 0.16 | |||
| 19 | A | 1022 | 973 | 6.26 | |||
| 20 | A | 969 | 922 | 3.40 | |||
| 21 | A | 948 | 902 | 35.41 | |||
| 22 | A | 825 | 785 | 9.59 | |||
| 23 | A | 757 | 720 | 4.48 | |||
| 24 | A | 683 | 650 | 6.69 | |||
| 25 | A | 576 | 548 | 17.45 | |||
| 26 | A | 563 | 536 | 6.39 | |||
| 27 | A | 504 | 480 | 3.16 | |||
| 28 | A | 381 | 363 | 89.29 | |||
| 29 | A | 364 | 347 | 104.45 | |||
| 30 | A | 321 | 306 | 4.34 | |||
| 31 | A | 263 | 250 | 11.21 | |||
| 32 | A | 177 | 169 | 0.22 | |||
| 33 | A | 72 | 69 | 3.68 |
| A | B | C |
|---|---|---|
| 0.17468 | 0.11320 | 0.07306 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -1.661 | 0.753 | 0.244 |
| H2 | -2.610 | 0.436 | 0.350 |
| H3 | -1.377 | 1.544 | 0.792 |
| C4 | 1.668 | -0.902 | 0.258 |
| H5 | 1.496 | -1.341 | 1.240 |
| H6 | 1.528 | -1.696 | -0.472 |
| H7 | 2.691 | -0.536 | 0.208 |
| C8 | 1.053 | 1.463 | -0.268 |
| H9 | 0.325 | 2.223 | -0.512 |
| H10 | 2.095 | 1.751 | -0.277 |
| C11 | -0.743 | -0.219 | -0.045 |
| O12 | -1.068 | -1.363 | -0.333 |
| C13 | 0.693 | 0.200 | -0.007 |
| N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | H10 | C11 | O12 | C13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0062 | 1.0031 | 3.7175 | 3.9167 | 4.0842 | 4.5387 | 2.8517 | 2.5845 | 3.9211 | 1.3684 | 2.2719 | 2.4306 | H2 | 1.0062 | 1.7157 | 4.4833 | 4.5615 | 4.7271 | 5.3910 | 3.8541 | 3.5432 | 4.9254 | 2.0183 | 2.4659 | 3.3303 | H3 | 1.0031 | 1.7157 | 3.9418 | 4.0959 | 4.5314 | 4.6057 | 2.6521 | 2.2492 | 3.6384 | 2.0522 | 3.1322 | 2.5935 | C4 | 3.7175 | 4.4833 | 3.9418 | 1.0895 | 1.0879 | 1.0873 | 2.4991 | 3.4873 | 2.7400 | 2.5234 | 2.8367 | 1.4956 | H5 | 3.9167 | 4.5615 | 4.0959 | 1.0895 | 1.7491 | 1.7723 | 3.2141 | 4.1405 | 3.4961 | 2.8141 | 3.0079 | 2.1394 | H6 | 4.0842 | 4.7271 | 4.5314 | 1.0879 | 1.7491 | 1.7777 | 3.2008 | 4.0998 | 3.4991 | 2.7420 | 2.6209 | 2.1239 | H7 | 4.5387 | 5.3910 | 4.6057 | 1.0873 | 1.7723 | 1.7777 | 2.6274 | 3.7050 | 2.4130 | 3.4569 | 3.8863 | 2.1403 | C8 | 2.8517 | 3.8541 | 2.6521 | 2.4991 | 3.2141 | 3.2008 | 2.6274 | 1.0805 | 1.0811 | 2.4701 | 3.5335 | 1.3383 | H9 | 2.5845 | 3.5432 | 2.2492 | 3.4873 | 4.1405 | 4.0998 | 3.7050 | 1.0805 | 1.8464 | 2.7061 | 3.8513 | 2.1169 | H10 | 3.9211 | 4.9254 | 3.6384 | 2.7400 | 3.4961 | 3.4991 | 2.4130 | 1.0811 | 1.8464 | 3.4621 | 4.4389 | 2.1081 | C11 | 1.3684 | 2.0183 | 2.0522 | 2.5234 | 2.8141 | 2.7420 | 3.4569 | 2.4701 | 2.7061 | 3.4621 | 1.2235 | 1.4956 | O12 | 2.2719 | 2.4659 | 3.1322 | 2.8367 | 3.0079 | 2.6209 | 3.8863 | 3.5335 | 3.8513 | 4.4389 | 1.2235 | 2.3769 | C13 | 2.4306 | 3.3303 | 2.5935 | 1.4956 | 2.1394 | 2.1239 | 2.1403 | 1.3383 | 2.1169 | 2.1081 | 1.4956 | 2.3769 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | H11 | H12 | 122.358 | C1 | H11 | H13 | 116.070 | |
| C2 | C1 | C3 | 117.279 | C2 | C1 | H11 | 115.576 | |
| C3 | C1 | H11 | 119.048 | C4 | H13 | H8 | 123.648 | |
| C4 | H13 | H11 | 115.052 | O5 | C4 | N6 | 106.886 | |
| O5 | C4 | H7 | 109.009 | O5 | C4 | H13 | 110.722 | |
| N6 | C4 | H7 | 109.615 | N6 | C4 | H13 | 109.583 | |
| H7 | C4 | H13 | 110.935 | H8 | H13 | H11 | 121.203 | |
| H9 | H8 | H10 | 117.329 | H9 | H8 | H13 | 121.770 | |
| H10 | H8 | H13 | 120.863 | H12 | H11 | H13 | 121.567 |