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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 | C3 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -206.181285 |
| Energy at 298.15K | -206.191540 |
| HF Energy | -205.336796 |
| Nuclear repulsion energy | 137.652233 |
| 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 | 3568 | 3431 | ||||
| 2 | A | 3472 | 3339 | ||||
| 3 | A | 3073 | 2955 | ||||
| 4 | A | 1639 | 1576 | ||||
| 5 | A | 1376 | 1323 | ||||
| 6 | A | 972 | 935 | ||||
| 7 | A | 887 | 853 | ||||
| 8 | A | 560 | 539 | ||||
| 9 | A | 326 | 314 | ||||
| 10 | E | 3568 | 3431 | ||||
| 10 | E | 3567 | 3430 | ||||
| 11 | E | 3476 | 3342 | ||||
| 11 | E | 3475 | 3342 | ||||
| 12 | E | 1651 | 1588 | ||||
| 12 | E | 1651 | 1588 | ||||
| 13 | E | 1434 | 1379 | ||||
| 13 | E | 1434 | 1379 | ||||
| 14 | E | 1246 | 1198 | ||||
| 14 | E | 1246 | 1198 | ||||
| 15 | E | 1069 | 1028 | ||||
| 15 | E | 1069 | 1028 | ||||
| 16 | E | 944 | 908 | ||||
| 16 | E | 943 | 907 | ||||
| 17 | E | 444 | 427 | ||||
| 17 | E | 444 | 426 | ||||
| 18 | E | 298 | 286 | ||||
| 18 | E | 297 | 286 |
| A | B | C |
|---|---|---|
| 0.29149 | 0.29149 | 0.16779 |
Point Group is C3
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.375 |
| H2 | 0.000 | 0.000 | 1.473 |
| N3 | 0.000 | 1.398 | -0.054 |
| N4 | 1.210 | -0.699 | -0.054 |
| N5 | -1.210 | -0.699 | -0.054 |
| H6 | 0.893 | 1.811 | 0.210 |
| H7 | 1.122 | -1.679 | 0.210 |
| H8 | -2.015 | -0.132 | 0.210 |
| H9 | -0.029 | 1.418 | -1.074 |
| H10 | 1.242 | -0.683 | -1.074 |
| H11 | -1.213 | -0.734 | -1.074 |
| C1 | H2 | N3 | N4 | N5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0979 | 1.4621 | 1.4621 | 1.4621 | 2.0259 | 2.0259 | 2.0259 | 2.0272 | 2.0272 | 2.0272 | H2 | 1.0979 | 2.0701 | 2.0701 | 2.0701 | 2.3815 | 2.3815 | 2.3815 | 2.9148 | 2.9148 | 2.9148 | N3 | 1.4621 | 2.0701 | 2.4209 | 2.4209 | 1.0189 | 3.2853 | 2.5434 | 1.0203 | 2.6294 | 2.6564 | N4 | 1.4621 | 2.0701 | 2.4209 | 2.4209 | 2.5434 | 1.0189 | 3.2853 | 2.6564 | 1.0203 | 2.6294 | N5 | 1.4621 | 2.0701 | 2.4209 | 2.4209 | 3.2853 | 2.5434 | 1.0189 | 2.6294 | 2.6564 | 1.0203 | H6 | 2.0259 | 2.3815 | 1.0189 | 2.5434 | 3.2853 | 3.4972 | 3.4972 | 1.6292 | 2.8268 | 3.5442 | H7 | 2.0259 | 2.3815 | 3.2853 | 1.0189 | 2.5434 | 3.4972 | 3.4972 | 3.5442 | 1.6292 | 2.8268 | H8 | 2.0259 | 2.3815 | 2.5434 | 3.2853 | 1.0189 | 3.4972 | 3.4972 | 2.8268 | 3.5442 | 1.6292 | H9 | 2.0272 | 2.9148 | 1.0203 | 2.6564 | 2.6294 | 1.6292 | 3.5442 | 2.8268 | 2.4558 | 2.4558 | H10 | 2.0272 | 2.9148 | 2.6294 | 1.0203 | 2.6564 | 2.8268 | 1.6292 | 3.5442 | 2.4558 | 2.4558 | H11 | 2.0272 | 2.9148 | 2.6564 | 2.6294 | 1.0203 | 3.5442 | 2.8268 | 1.6292 | 2.4558 | 2.4558 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N3 | H6 | 108.152 | C1 | N3 | H9 | 108.175 | |
| C1 | N4 | H7 | 108.152 | C1 | N4 | H10 | 108.175 | |
| C1 | N5 | H8 | 108.152 | C1 | N5 | H11 | 108.175 | |
| H2 | C1 | N3 | 107.066 | H2 | C1 | N4 | 107.066 | |
| H2 | C1 | N5 | 107.066 | N3 | C1 | N4 | 111.765 | |
| N3 | C1 | N5 | 111.765 | N4 | C1 | N5 | 111.765 | |
| H6 | N3 | H9 | 106.053 | H7 | N4 | H10 | 106.053 | |
| H8 | N5 | H11 | 106.053 |