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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 | -296.744098 |
| Energy at 298.15K | -296.751649 |
| HF Energy | -295.792992 |
| Nuclear repulsion energy | 230.613157 |
| 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 | 3373 | 3159 | 0.07 | |||
| 2 | A | 3291 | 3082 | 0.30 | |||
| 3 | A | 3269 | 3062 | 3.86 | |||
| 4 | A | 3162 | 2962 | 13.56 | |||
| 5 | A | 1563 | 1463 | 7.60 | |||
| 6 | A | 1535 | 1438 | 9.51 | |||
| 7 | A | 1491 | 1397 | 1.68 | |||
| 8 | A | 1485 | 1390 | 3.92 | |||
| 9 | A | 1454 | 1362 | 9.68 | |||
| 10 | A | 1359 | 1272 | 12.27 | |||
| 11 | A | 1317 | 1233 | 14.94 | |||
| 12 | A | 1254 | 1175 | 0.15 | |||
| 13 | A | 1182 | 1107 | 17.22 | |||
| 14 | A | 1176 | 1101 | 0.07 | |||
| 15 | A | 1082 | 1013 | 8.87 | |||
| 16 | A | 1048 | 981 | 15.87 | |||
| 17 | A | 1007 | 943 | 2.29 | |||
| 18 | A | 877 | 822 | 12.60 | |||
| 19 | A | 719 | 673 | 15.17 | |||
| 20 | A | 711 | 666 | 4.41 | |||
| 21 | A | 683 | 640 | 6.07 | |||
| 22 | A | 371 | 347 | 5.01 | |||
| 23 | A | 235 | 220 | 5.28 | |||
| 24 | A | 71 | 66 | 0.00 |
| A | B | C |
|---|---|---|
| 0.32235 | 0.13013 | 0.09436 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 2.300 | -1.210 | 0.000 |
| C2 | 1.413 | -0.603 | 0.000 |
| N3 | 0.174 | -1.127 | -0.000 |
| N4 | 1.427 | 0.746 | 0.000 |
| N5 | 0.148 | 1.126 | -0.000 |
| N6 | -0.558 | -0.018 | -0.000 |
| H7 | -2.363 | -0.546 | -0.888 |
| H8 | -2.333 | 1.005 | -0.004 |
| H9 | -2.363 | -0.539 | 0.892 |
| C10 | -2.010 | -0.030 | 0.000 |
| H1 | C2 | N3 | N4 | N5 | N6 | H7 | H8 | H9 | C10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0753 | 2.1278 | 2.1423 | 3.1764 | 3.0975 | 4.7932 | 5.1357 | 4.7948 | 4.4690 | C2 | 1.0753 | 1.3456 | 1.3486 | 2.1420 | 2.0566 | 3.8794 | 4.0766 | 3.8803 | 3.4708 | N3 | 2.1278 | 1.3456 | 2.2536 | 2.2534 | 1.3294 | 2.7499 | 3.2914 | 2.7527 | 2.4443 | N4 | 2.1423 | 1.3486 | 2.2536 | 1.3341 | 2.1275 | 4.1012 | 3.7688 | 4.0997 | 3.5235 | N5 | 3.1764 | 2.1420 | 2.2534 | 1.3341 | 1.3447 | 3.1445 | 2.4839 | 3.1419 | 2.4482 | N6 | 3.0975 | 2.0566 | 1.3294 | 2.1275 | 1.3447 | 2.0788 | 2.0483 | 2.0791 | 1.4515 | H7 | 4.7932 | 3.8794 | 2.7499 | 4.1012 | 3.1445 | 2.0788 | 1.7857 | 1.7800 | 1.0859 | H8 | 5.1357 | 4.0766 | 3.2914 | 3.7688 | 2.4839 | 2.0483 | 1.7857 | 1.7856 | 1.0845 | H9 | 4.7948 | 3.8803 | 2.7527 | 4.0997 | 3.1419 | 2.0791 | 1.7800 | 1.7856 | 1.0859 | C10 | 4.4690 | 3.4708 | 2.4443 | 3.5235 | 2.4482 | 1.4515 | 1.0859 | 1.0845 | 1.0859 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | N3 | 122.638 | H1 | C2 | N4 | 123.826 | |
| C2 | N3 | N6 | 100.495 | C2 | N4 | N5 | 105.964 | |
| N3 | C2 | N4 | 113.536 | N3 | N6 | N5 | 114.847 | |
| N3 | N6 | C10 | 122.976 | N4 | N5 | N6 | 105.157 | |
| N5 | N6 | C10 | 122.177 | N6 | C10 | H7 | 109.179 | |
| N6 | C10 | H8 | 106.851 | N6 | C10 | H9 | 109.199 | |
| H7 | C10 | H8 | 110.723 | H7 | C10 | H9 | 110.097 | |
| H8 | C10 | H9 | 110.715 |