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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 | -286.124178 |
| Energy at 298.15K | -286.116207 |
| Nuclear repulsion energy | 230.110049 |
| 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 | 3957 | 3728 | 46.05 | |||
| 2 | A | 3830 | 3609 | 51.07 | |||
| 3 | A | 3421 | 3223 | 13.11 | |||
| 4 | A | 3343 | 3150 | 8.09 | |||
| 5 | A | 3301 | 3110 | 16.34 | |||
| 6 | A | 3277 | 3087 | 25.07 | |||
| 7 | A | 3215 | 3029 | 25.27 | |||
| 8 | A | 1975 | 1860 | 398.56 | |||
| 9 | A | 1866 | 1758 | 40.76 | |||
| 10 | A | 1797 | 1693 | 123.20 | |||
| 11 | A | 1639 | 1544 | 14.93 | |||
| 12 | A | 1622 | 1528 | 6.16 | |||
| 13 | A | 1589 | 1497 | 11.26 | |||
| 14 | A | 1568 | 1477 | 10.68 | |||
| 15 | A | 1515 | 1427 | 108.45 | |||
| 16 | A | 1345 | 1267 | 65.34 | |||
| 17 | A | 1216 | 1146 | 8.28 | |||
| 18 | A | 1180 | 1111 | 0.52 | |||
| 19 | A | 1122 | 1057 | 7.64 | |||
| 20 | A | 1095 | 1031 | 41.25 | |||
| 21 | A | 1028 | 969 | 2.97 | |||
| 22 | A | 909 | 856 | 36.67 | |||
| 23 | A | 808 | 761 | 5.80 | |||
| 24 | A | 751 | 708 | 24.07 | |||
| 25 | A | 628 | 592 | 24.72 | |||
| 26 | A | 598 | 564 | 33.84 | |||
| 27 | A | 553 | 521 | 5.95 | |||
| 28 | A | 426 | 401 | 191.74 | |||
| 29 | A | 399 | 376 | 45.08 | |||
| 30 | A | 353 | 332 | 4.97 | |||
| 31 | A | 284 | 268 | 12.43 | |||
| 32 | A | 186 | 175 | 0.16 | |||
| 33 | A | 77 | 73 | 4.06 |
| A | B | C |
|---|---|---|
| 0.17311 | 0.11231 | 0.07299 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -1.660 | 0.758 | 0.269 |
| H2 | -2.616 | 0.437 | 0.360 |
| H3 | -1.380 | 1.529 | 0.858 |
| C4 | 1.664 | -0.908 | 0.279 |
| H5 | 1.484 | -1.343 | 1.267 |
| H6 | 1.529 | -1.709 | -0.451 |
| H7 | 2.694 | -0.547 | 0.236 |
| C8 | 1.062 | 1.459 | -0.293 |
| H9 | 0.338 | 2.221 | -0.561 |
| H10 | 2.107 | 1.751 | -0.305 |
| C11 | -0.743 | -0.216 | -0.042 |
| O12 | -1.076 | -1.356 | -0.367 |
| C13 | 0.695 | 0.200 | -0.003 |
| N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | H10 | C11 | O12 | C13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0126 | 1.0099 | 3.7182 | 3.9107 | 4.0957 | 4.5457 | 2.8659 | 2.6114 | 3.9379 | 1.3735 | 2.2834 | 2.4356 | H2 | 1.0126 | 1.7224 | 4.4875 | 4.5609 | 4.7382 | 5.4024 | 3.8724 | 3.5714 | 4.9476 | 2.0244 | 2.4731 | 3.3398 | H3 | 1.0099 | 1.7224 | 3.9423 | 4.0766 | 4.5457 | 4.6151 | 2.7005 | 2.3335 | 3.6832 | 2.0644 | 3.1491 | 2.6108 | C4 | 3.7182 | 4.4875 | 3.9423 | 1.0942 | 1.0924 | 1.0922 | 2.5080 | 3.5005 | 2.7579 | 2.5249 | 2.8514 | 1.4986 | H5 | 3.9107 | 4.5609 | 4.0766 | 1.0942 | 1.7567 | 1.7780 | 3.2343 | 4.1662 | 3.5261 | 2.8177 | 3.0372 | 2.1486 | H6 | 4.0957 | 4.7382 | 4.5457 | 1.0924 | 1.7567 | 1.7831 | 3.2058 | 4.1079 | 3.5108 | 2.7493 | 2.6310 | 2.1307 | H7 | 4.5457 | 5.4024 | 4.6151 | 1.0922 | 1.7780 | 1.7831 | 2.6398 | 3.7216 | 2.4328 | 3.4642 | 3.9035 | 2.1475 | C8 | 2.8659 | 3.8724 | 2.7005 | 2.5080 | 3.2343 | 3.2058 | 2.6398 | 1.0849 | 1.0858 | 2.4747 | 3.5355 | 1.3424 | H9 | 2.6114 | 3.5714 | 2.3335 | 3.5005 | 4.1662 | 4.1079 | 3.7216 | 1.0849 | 1.8487 | 2.7159 | 3.8511 | 2.1266 | H10 | 3.9379 | 4.9476 | 3.6832 | 2.7579 | 3.5261 | 3.5108 | 2.4328 | 1.0858 | 1.8487 | 3.4730 | 4.4489 | 2.1190 | C11 | 1.3735 | 2.0244 | 2.0644 | 2.5249 | 2.8177 | 2.7493 | 3.4642 | 2.4747 | 2.7159 | 3.4730 | 1.2315 | 1.4976 | O12 | 2.2834 | 2.4731 | 3.1491 | 2.8514 | 3.0372 | 2.6310 | 3.9035 | 3.5355 | 3.8511 | 4.4489 | 1.2315 | 2.3859 | C13 | 2.4356 | 3.3398 | 2.6108 | 1.4986 | 2.1486 | 2.1307 | 2.1475 | 1.3424 | 2.1266 | 2.1190 | 1.4976 | 2.3859 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 31.562 | C1 | C2 | C4 | 36.087 | |
| C2 | C1 | H7 | 144.674 | C2 | C1 | H8 | 172.639 | |
| C2 | C3 | O5 | 94.070 | C2 | C3 | N6 | 85.673 | |
| C2 | C4 | H9 | 51.333 | C2 | C4 | H10 | 82.234 | |
| C2 | C4 | H11 | 8.144 | C3 | C2 | C4 | 61.467 | |
| C3 | N6 | H12 | 41.065 | C3 | N6 | H13 | 18.095 | |
| O5 | C3 | N6 | 22.407 | H7 | C1 | H8 | 32.552 | |
| H9 | C4 | H10 | 31.323 | H9 | C4 | H11 | 50.497 | |
| H10 | C4 | H11 | 81.819 | H12 | N6 | H13 | 57.847 |